MMsINC Database Search


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MMsINC code: MMs02669013

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O=C1C2=C(N(Cc3ccccc3)C(=O)c3c2cccc3)CCC1

InChI:

InChI=1/C20H17NO2/c22-18-12-6-11-17-19(18)15-9-4-5-10-16(15)20(23)21(17)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2027 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -4.34208	SlogP: 4.0731	Reactive groups: 1

Topological Properties
Globularity: 0.137927	Sterimol/B1: 2.24533	Sterimol/B2: 4.39806	Sterimol/B3: 5.28707
Sterimol/B4: 6.72577	Sterimol/L: 13.4362

Surface and Volume Properties
Accessible surface: 510.994	Positive charged surface: 295.123	Negative charged surface: 215.871	Volume: 295.875
Hydrophobic surface: 449.105	Hydrophilic surface: 61.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.