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NCID-ZINC01563933

MMsINC code: MMs02225678

Type: Ionized
Formula: C₂₇H₃₆N₇+

SMILES:

[NH2+](CCCCNc1cc(nc2c1ccc(N)c2)C)CCCNc1cc(nc2c1ccc(N)c2)C

InChI:

InChI=1/C27H35N7/c1-18-14-24(22-8-6-20(28)16-26(22)33-18)31-12-4-3-10-30-11-5-13-32-25-15-19(2)34-27-17-21(29)7-9-23(25)27/h6-9,14-17,30H,3-5,10-13,28-29H2,1-2H3,(H,31,33)(H,32,34)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.374 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 458.634 g/mol	logS: -4.36562	SlogP: 3.82194	Reactive groups: 0

Topological Properties
Globularity: 0.00400055	Sterimol/B1: 1.969	Sterimol/B2: 2.38133	Sterimol/B3: 2.38988
Sterimol/B4: 9.64853	Sterimol/L: 27.5513

Surface and Volume Properties
Accessible surface: 879.228	Positive charged surface: 648.027	Negative charged surface: 220.291	Volume: 481.5
Hydrophobic surface: 662.473	Hydrophilic surface: 216.755

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs02225676
NCID-ZINC01563933