MMsINC Database Search


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MMsINC code: MMs01265798

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(NC1CCCc2c1cccc2)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H23NO/c1-14(2)15-10-12-17(13-11-15)20(22)21-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-14,19H,5,7,9H2,1-2H3,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8214 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -5.70413	SlogP: 4.71287	Reactive groups: 0

Topological Properties
Globularity: 0.0722398	Sterimol/B1: 3.29674	Sterimol/B2: 3.51774	Sterimol/B3: 4.26617
Sterimol/B4: 6.40096	Sterimol/L: 16.2121

Surface and Volume Properties
Accessible surface: 564.294	Positive charged surface: 357.051	Negative charged surface: 207.242	Volume: 311.125
Hydrophobic surface: 496.067	Hydrophilic surface: 68.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.