MMsINC Database Search


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MMsINC code: MMs03141524

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(NC(CCc1ccccc1)C)C1CC1c1ccccc1

InChI:

InChI=1/C20H23NO/c1-15(12-13-16-8-4-2-5-9-16)21-20(22)19-14-18(19)17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,21,22)/t15-,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3022 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -3.93248	SlogP: 3.92757	Reactive groups: 0

Topological Properties
Globularity: 0.118669	Sterimol/B1: 2.20829	Sterimol/B2: 3.15342	Sterimol/B3: 6.10201
Sterimol/B4: 6.97863	Sterimol/L: 16.6498

Surface and Volume Properties
Accessible surface: 589.516	Positive charged surface: 364.545	Negative charged surface: 224.971	Volume: 315
Hydrophobic surface: 531.414	Hydrophilic surface: 58.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.