MMsINC Database Search


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MMsINC code: MMs01175086

Type: Ionized
Formula: C₂₃H₃₃N₆O+

SMILES:

O=C(Nc1ccc(cc1)CC)N1Cc2c(nc(nc2N2CC[NH+](CC2)CC)C)CC1

InChI:

InChI=1/C23H32N6O/c1-4-18-6-8-19(9-7-18)26-23(30)29-11-10-21-20(16-29)22(25-17(3)24-21)28-14-12-27(5-2)13-15-28/h6-9H,4-5,10-16H2,1-3H3,(H,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4897 kcal/mol

Physical Properties
Molecular Weight: 409.558 g/mol	logS: -3.8994	SlogP: 1.92876	Reactive groups: 0

Topological Properties
Globularity: 0.0512119	Sterimol/B1: 3.51763	Sterimol/B2: 4.13171	Sterimol/B3: 6.1059
Sterimol/B4: 8.4886	Sterimol/L: 18.0491

Surface and Volume Properties
Accessible surface: 738.668	Positive charged surface: 558.269	Negative charged surface: 180.399	Volume: 422.125
Hydrophobic surface: 598.264	Hydrophilic surface: 140.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Parent related molecule:

MMs01175085
COMGENEX-ZINC05097334