MMsINC Database Search


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MMsINC code: MMs01612751

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(NC1CCCc2c1cccc2)Cc1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.222 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -5.20908	SlogP: 4.13518	Reactive groups: 0

Topological Properties
Globularity: 0.0512578	Sterimol/B1: 2.3678	Sterimol/B2: 4.41349	Sterimol/B3: 4.79482
Sterimol/B4: 5.70247	Sterimol/L: 15.9121

Surface and Volume Properties
Accessible surface: 568.453	Positive charged surface: 366.719	Negative charged surface: 201.735	Volume: 310.125
Hydrophobic surface: 537.151	Hydrophilic surface: 31.302

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.