MMsINC Database Search


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MMsINC code: MMs00407074

Type: Tautomer
Formula: C₂₁H₂₁N₃

SMILES:

n1cc(ccc1)CNCc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C21H21N3/c1-2-24-20-8-4-3-7-18(20)19-12-16(9-10-21(19)24)13-23-15-17-6-5-11-22-14-17/h3-12,14,23H,2,13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5758 kcal/mol

Physical Properties
Molecular Weight: 315.42 g/mol	logS: -3.99294	SlogP: 5.2984	Reactive groups: 0

Topological Properties
Globularity: 0.0993072	Sterimol/B1: 2.33559	Sterimol/B2: 2.76215	Sterimol/B3: 5.76614
Sterimol/B4: 8.1758	Sterimol/L: 16.3745

Surface and Volume Properties
Accessible surface: 608.303	Positive charged surface: 395.411	Negative charged surface: 201.24	Volume: 331.5
Hydrophobic surface: 544.857	Hydrophilic surface: 63.446

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00407073
ASINEX-ZINC04942788