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CHEMBRIDGE-ZINC01132968

MMsINC code: MMs00667694

Type: Ionized
Formula: C₂₄H₂₆N₅O+

SMILES:

O1CC[NH+](CC1)CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H25N5O/c1-3-7-19(8-4-1)21-17-29(20-9-5-2-6-10-20)24-22(21)23(26-18-27-24)25-11-12-28-13-15-30-16-14-28/h1-10,17-18H,11-16H2,(H,25,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.893 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.506 g/mol	logS: -6.23165	SlogP: 2.4145	Reactive groups: 0

Topological Properties
Globularity: 0.0310884	Sterimol/B1: 2.45686	Sterimol/B2: 3.39152	Sterimol/B3: 3.45979
Sterimol/B4: 10.3138	Sterimol/L: 19.7847

Surface and Volume Properties
Accessible surface: 702.727	Positive charged surface: 496.133	Negative charged surface: 202.554	Volume: 403.125
Hydrophobic surface: 599.817	Hydrophilic surface: 102.91

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:

MMs00667693
CHEMBRIDGE-ZINC01132968