MMsINC Database Search


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MMsINC code: MMs00826214

Type: Neutral
Formula: C₂₀H₂₁NO

SMILES:

O=C(NC1C2CC(C1)CC2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H21NO/c22-20(21-19-13-14-6-7-18(19)12-14)17-10-8-16(9-11-17)15-4-2-1-3-5-15/h1-5,8-11,14,18-19H,6-7,12-13H2,(H,21,22)/t14-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7342 kcal/mol

Physical Properties
Molecular Weight: 291.394 g/mol	logS: -5.52826	SlogP: 4.272	Reactive groups: 0

Topological Properties
Globularity: 0.0370553	Sterimol/B1: 3.49751	Sterimol/B2: 3.79221	Sterimol/B3: 3.91921
Sterimol/B4: 5.26797	Sterimol/L: 17.3216

Surface and Volume Properties
Accessible surface: 546.858	Positive charged surface: 322.464	Negative charged surface: 214.911	Volume: 303
Hydrophobic surface: 513.313	Hydrophilic surface: 33.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.