MMsINC Database Search


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MMsINC code: MMs02352631

Type: Tautomer
Formula: C₂₃H₃₁N₃+2

SMILES:

[NH+](CCC[NH2+]Cc1cc(nc2c1cccc2)-c1ccccc1)(CC)CC

InChI:

InChI=1/C23H29N3/c1-3-26(4-2)16-10-15-24-18-20-17-23(19-11-6-5-7-12-19)25-22-14-9-8-13-21(20)22/h5-9,11-14,17,24H,3-4,10,15-16,18H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0781 kcal/mol

Physical Properties
Molecular Weight: 349.522 g/mol	logS: -4.8144	SlogP: 2.5464	Reactive groups: 0

Topological Properties
Globularity: 0.0437407	Sterimol/B1: 2.98504	Sterimol/B2: 3.38921	Sterimol/B3: 4.30187
Sterimol/B4: 9.45305	Sterimol/L: 20.1005

Surface and Volume Properties
Accessible surface: 698.922	Positive charged surface: 480.364	Negative charged surface: 209.496	Volume: 389.25
Hydrophobic surface: 586.652	Hydrophilic surface: 112.27

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

search links for this molecule:

Parent related molecule:

MMs02352630
NCID-ZINC01729528