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MMsINC code: MMs01163122

Type: Ionized
Formula: C₂₃H₃₃N₃O+2

SMILES:

O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)CC[NH2+]C(C)C

InChI:

InChI=1/C23H31N3O/c1-19(2)24-14-13-22(27)25-15-17-26(18-16-25)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,23-24H,13-18H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6957 kcal/mol

Physical Properties
Molecular Weight: 367.537 g/mol	logS: -3.49415	SlogP: 0.9605	Reactive groups: 0

Topological Properties
Globularity: 0.0720469	Sterimol/B1: 3.61061	Sterimol/B2: 4.22313	Sterimol/B3: 5.56291
Sterimol/B4: 6.16958	Sterimol/L: 18.9847

Surface and Volume Properties
Accessible surface: 696.453	Positive charged surface: 495.267	Negative charged surface: 201.185	Volume: 403.125
Hydrophobic surface: 593.24	Hydrophilic surface: 103.213

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

MMs01163121
COMGENEX-ZINC04804985