MMsINC Database Search


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MMsINC code: MMs02142967

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1cc(cc(c1)C)C)N(Cc1ccccc1)C

InChI:

InChI=1/C17H20N2O/c1-13-9-14(2)11-16(10-13)18-17(20)19(3)12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6533 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.03794	SlogP: 4.23374	Reactive groups: 0

Topological Properties
Globularity: 0.152895	Sterimol/B1: 2.18262	Sterimol/B2: 2.89903	Sterimol/B3: 5.91118
Sterimol/B4: 6.55407	Sterimol/L: 14.5878

Surface and Volume Properties
Accessible surface: 538.248	Positive charged surface: 354.806	Negative charged surface: 183.442	Volume: 283.125
Hydrophobic surface: 503.183	Hydrophilic surface: 35.065

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