MMsINC Database Search


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MMsINC code: MMs02020771

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(NCc1cc2cc([nH]c2cc1)C)C1CCCCC1

InChI:

InChI=1/C17H22N2O/c1-12-9-15-10-13(7-8-16(15)19-12)11-18-17(20)14-5-3-2-4-6-14/h7-10,14,19H,2-6,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8784 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.98882	SlogP: 3.93922	Reactive groups: 0

Topological Properties
Globularity: 0.0530596	Sterimol/B1: 2.70812	Sterimol/B2: 3.4697	Sterimol/B3: 3.50106
Sterimol/B4: 6.11742	Sterimol/L: 17.1147

Surface and Volume Properties
Accessible surface: 549.248	Positive charged surface: 378.444	Negative charged surface: 165.24	Volume: 282
Hydrophobic surface: 478.176	Hydrophilic surface: 71.072

Pharmacophoric Properties
Hydrogen bond donors: 2	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.