MMsINC Database Search


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MMsINC code: MMs02786347

Type: Neutral
Formula: C₂₀H₁₇NO

SMILES:

O1c2c(cccc2)C(Nc2ccc(cc2)C)c2c1cccc2

InChI:

InChI=1/C20H17NO/c1-14-10-12-15(13-11-14)21-20-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)20/h2-13,20-21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0118 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -5.74001	SlogP: 5.39772	Reactive groups: 0

Topological Properties
Globularity: 0.0627792	Sterimol/B1: 3.01151	Sterimol/B2: 3.99958	Sterimol/B3: 5.00862
Sterimol/B4: 6.99554	Sterimol/L: 14.7205

Surface and Volume Properties
Accessible surface: 530.018	Positive charged surface: 299.109	Negative charged surface: 230.909	Volume: 291
Hydrophobic surface: 519.199	Hydrophilic surface: 10.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.