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MMsINC code: MMs01005234

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(CN1CCN(CC1)c1ccccc1)c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C20H21N3O/c24-20(17-6-7-19-16(14-17)8-9-21-19)15-22-10-12-23(13-11-22)18-4-2-1-3-5-18/h1-9,14,21H,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.601 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.74817	SlogP: 3.1728	Reactive groups: 0

Topological Properties
Globularity: 0.0284499	Sterimol/B1: 2.91943	Sterimol/B2: 3.39729	Sterimol/B3: 3.48924
Sterimol/B4: 4.89843	Sterimol/L: 19.9331

Surface and Volume Properties
Accessible surface: 588.101	Positive charged surface: 369.166	Negative charged surface: 213.397	Volume: 320.625
Hydrophobic surface: 493.68	Hydrophilic surface: 94.421

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01005235
CHEMDIV-ZINC06737105