MMsINC Database Search


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MMsINC code: MMs00528640

Type: Tautomer
Formula: C₁₈H₂₃N₃

SMILES:

n1c2c(CCCC2)c(N2CCN(CC2)C)c2c1cccc2

InChI:

InChI=1/C18H23N3/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)19-17-9-5-3-7-15(17)18/h2,4,6,8H,3,5,7,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.52 kcal/mol

Physical Properties
Molecular Weight: 281.403 g/mol	logS: -3.03637	SlogP: 2.86534	Reactive groups: 0

Topological Properties
Globularity: 0.103692	Sterimol/B1: 3.56775	Sterimol/B2: 3.60154	Sterimol/B3: 4.10529
Sterimol/B4: 8.08879	Sterimol/L: 13.3364

Surface and Volume Properties
Accessible surface: 516.981	Positive charged surface: 411.186	Negative charged surface: 102.775	Volume: 293.375
Hydrophobic surface: 488.248	Hydrophilic surface: 28.733

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00528639
CHEMBLOCK-ZINC01699154