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MMsINC code: MMs01066906

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1[nH]nc(c1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H21N3O/c1-14-7-8-17(11-15(14)2)19-12-20(23-22-19)21(25)24-10-9-16-5-3-4-6-18(16)13-24/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9349 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -5.30877	SlogP: 4.15841	Reactive groups: 0

Topological Properties
Globularity: 0.047317	Sterimol/B1: 2.52441	Sterimol/B2: 4.50837	Sterimol/B3: 4.71603
Sterimol/B4: 5.53255	Sterimol/L: 17.4708

Surface and Volume Properties
Accessible surface: 607.146	Positive charged surface: 358.834	Negative charged surface: 248.311	Volume: 331
Hydrophobic surface: 520.882	Hydrophilic surface: 86.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.