MMsINC Database Search


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MMsINC code: MMs01506485

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(Nc1cc2CCCc2cc1)Cc1cc(C)c(cc1)C

InChI:

InChI=1/C19H21NO/c1-13-6-7-15(10-14(13)2)11-19(21)20-18-9-8-16-4-3-5-17(16)12-18/h6-10,12H,3-5,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8324 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -5.7252	SlogP: 3.97325	Reactive groups: 0

Topological Properties
Globularity: 0.0624646	Sterimol/B1: 2.74713	Sterimol/B2: 3.41994	Sterimol/B3: 4.90355
Sterimol/B4: 4.9751	Sterimol/L: 17.525

Surface and Volume Properties
Accessible surface: 567.715	Positive charged surface: 375.595	Negative charged surface: 192.121	Volume: 294.75
Hydrophobic surface: 531.257	Hydrophilic surface: 36.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.