MMsINC Database Search


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MMsINC code: MMs01652908

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)C1C2CC(C1)C=C2

InChI:

InChI=1/C21H21NO/c23-21(19-14-15-11-12-18(19)13-15)22-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,18-20H,13-14H2,(H,22,23)/t15-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1865 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -4.40229	SlogP: 4.1999	Reactive groups: 0

Topological Properties
Globularity: 0.163098	Sterimol/B1: 2.49468	Sterimol/B2: 3.34598	Sterimol/B3: 4.43162
Sterimol/B4: 8.45616	Sterimol/L: 14.263

Surface and Volume Properties
Accessible surface: 564.533	Positive charged surface: 342.818	Negative charged surface: 221.715	Volume: 318.375
Hydrophobic surface: 505.551	Hydrophilic surface: 58.982

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.