MMsINC Database Search


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MMsINC code: MMs01030618

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNC(C)C)Cc1ccc(cc1)C

InChI:

InChI=1/C21H24N2O2/c1-14(2)22-12-18-17-6-4-5-7-19(17)23(20(18)21(24)25)13-16-10-8-15(3)9-11-16/h4-11,14,22H,12-13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4338 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.32785	SlogP: 4.72702	Reactive groups: 0

Topological Properties
Globularity: 0.0828248	Sterimol/B1: 2.11622	Sterimol/B2: 3.34763	Sterimol/B3: 5.51705
Sterimol/B4: 7.85885	Sterimol/L: 17.0127

Surface and Volume Properties
Accessible surface: 605.877	Positive charged surface: 379.12	Negative charged surface: 221.625	Volume: 346.125
Hydrophobic surface: 477.585	Hydrophilic surface: 128.292

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

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.