MMsINC Database Search


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MMsINC code: MMs00277051

Type: Tautomer
Formula: C₂₀H₂₅N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)Cc1ccccc1

InChI:

InChI=1/C20H23N3/c1-2-6-17(7-3-1)15-22-10-12-23(13-11-22)16-18-14-21-20-9-5-4-8-19(18)20/h1-9,14,21H,10-13,15-16H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1607 kcal/mol

Physical Properties
Molecular Weight: 307.441 g/mol	logS: -3.31208	SlogP: 1.1843	Reactive groups: 0

Topological Properties
Globularity: 0.127008	Sterimol/B1: 2.9001	Sterimol/B2: 4.38779	Sterimol/B3: 4.77598
Sterimol/B4: 6.52711	Sterimol/L: 16.2982

Surface and Volume Properties
Accessible surface: 588.164	Positive charged surface: 408.034	Negative charged surface: 176.688	Volume: 333.375
Hydrophobic surface: 508.445	Hydrophilic surface: 79.719

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00277050
ASINEX-ZINC02734896