MMsINC Database Search


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MMsINC code: MMs00714247

Type: Tautomer
Formula: C₂₇H₃₃N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3)Cc1ccccc1C

InChI:

InChI=1/C27H31N3/c1-3-30-26-11-7-6-10-24(26)25-18-22(12-13-27(25)30)19-28-14-16-29(17-15-28)20-23-9-5-4-8-21(23)2/h4-13,18H,3,14-17,19-20H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.969 kcal/mol

Physical Properties
Molecular Weight: 399.582 g/mol	logS: -5.8539	SlogP: 3.40562	Reactive groups: 0

Topological Properties
Globularity: 0.0958845	Sterimol/B1: 2.34408	Sterimol/B2: 4.21374	Sterimol/B3: 5.03127
Sterimol/B4: 8.30044	Sterimol/L: 18.8114

Surface and Volume Properties
Accessible surface: 721.112	Positive charged surface: 487.801	Negative charged surface: 223.48	Volume: 434.875
Hydrophobic surface: 662.254	Hydrophilic surface: 58.858

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00714246
CHEMBRIDGE-ZINC02734884