MMsINC Database Search


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MMsINC code: MMs02811740

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O(C)c1ccccc1NC1CC(Nc2c1cccc2C)C

InChI:

InChI=1/C18H22N2O/c1-12-7-6-8-14-16(11-13(2)19-18(12)14)20-15-9-4-5-10-17(15)21-3/h4-10,13,16,19-20H,11H2,1-3H3/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.447 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.63437	SlogP: 4.45642	Reactive groups: 0

Topological Properties
Globularity: 0.184578	Sterimol/B1: 3.9059	Sterimol/B2: 4.63012	Sterimol/B3: 4.81882
Sterimol/B4: 5.75988	Sterimol/L: 14.6354

Surface and Volume Properties
Accessible surface: 541.037	Positive charged surface: 375.434	Negative charged surface: 165.603	Volume: 294
Hydrophobic surface: 499.929	Hydrophilic surface: 41.108

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

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.