MMsINC Database Search


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MMsINC code: MMs02020768

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

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

InChI:

InChI=1/C15H20N2O/c1-3-4-5-15(18)16-10-12-6-7-14-13(9-12)8-11(2)17-14/h6-9,17H,3-5,10H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3197 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -3.37387	SlogP: 3.54912	Reactive groups: 0

Topological Properties
Globularity: 0.0409338	Sterimol/B1: 2.98061	Sterimol/B2: 3.01484	Sterimol/B3: 3.87483
Sterimol/B4: 4.96362	Sterimol/L: 18.4029

Surface and Volume Properties
Accessible surface: 534.148	Positive charged surface: 363.95	Negative charged surface: 164.46	Volume: 262.375
Hydrophobic surface: 429.759	Hydrophilic surface: 104.389

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.