MMsINC Database Search


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MMsINC code: MMs00107492

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C1N(C(=O)CC1C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H17NO2/c1-13(14-8-4-2-5-9-14)16-12-17(20)19(18(16)21)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8111 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.00012	SlogP: 3.3698	Reactive groups: 0

Topological Properties
Globularity: 0.141547	Sterimol/B1: 2.53741	Sterimol/B2: 3.19911	Sterimol/B3: 4.16653
Sterimol/B4: 7.30208	Sterimol/L: 13.403

Surface and Volume Properties
Accessible surface: 523.233	Positive charged surface: 294.133	Negative charged surface: 229.1	Volume: 279.375
Hydrophobic surface: 448.671	Hydrophilic surface: 74.562

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.