MMsINC Database Search


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MMsINC code: MMs01348720

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1ccc(cc1)C(CC)C

InChI:

InChI=1/C20H25NO2/c1-4-15(2)17-8-10-18(11-9-17)21-20(22)14-7-16-5-12-19(23-3)13-6-16/h5-6,8-13,15H,4,7,14H2,1-3H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7799 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -5.36822	SlogP: 4.77997	Reactive groups: 0

Topological Properties
Globularity: 0.0318451	Sterimol/B1: 2.16487	Sterimol/B2: 2.6157	Sterimol/B3: 4.57306
Sterimol/B4: 4.57981	Sterimol/L: 21.501

Surface and Volume Properties
Accessible surface: 626.006	Positive charged surface: 428.473	Negative charged surface: 197.533	Volume: 330.625
Hydrophobic surface: 530.494	Hydrophilic surface: 95.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.