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CHEMBRIDGE-ZINC04812344

MMsINC code: MMs00789904

Type: Ionized
Formula: C₂₅H₂₉N₄O+

SMILES:

O=C(Nc1c2CCCc2nc2c1cccc2)CN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C25H28N4O/c30-24(18-29-15-13-28(14-16-29)17-19-7-2-1-3-8-19)27-25-20-9-4-5-11-22(20)26-23-12-6-10-21(23)25/h1-5,7-9,11H,6,10,12-18H2,(H,26,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.568 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.534 g/mol	logS: -4.43723	SlogP: 2.32904	Reactive groups: 0

Topological Properties
Globularity: 0.0724098	Sterimol/B1: 3.5604	Sterimol/B2: 4.22041	Sterimol/B3: 4.39913
Sterimol/B4: 7.9257	Sterimol/L: 17.8667

Surface and Volume Properties
Accessible surface: 705.589	Positive charged surface: 491.153	Negative charged surface: 209.253	Volume: 410.25
Hydrophobic surface: 637.601	Hydrophilic surface: 67.988

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:

MMs00789903
CHEMBRIDGE-ZINC04812344