MMsINC Database Search


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MMsINC code: MMs00594183

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(N)C1CCCc2c1n(c1c2cc(cc1)C)C

InChI:

InChI=1/C15H18N2O/c1-9-6-7-13-12(8-9)10-4-3-5-11(15(16)18)14(10)17(13)2/h6-8,11H,3-5H2,1-2H3,(H2,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8054 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -3.28464	SlogP: 2.75109	Reactive groups: 0

Topological Properties
Globularity: 0.0520863	Sterimol/B1: 3.17776	Sterimol/B2: 3.44385	Sterimol/B3: 4.64912
Sterimol/B4: 5.27088	Sterimol/L: 13.2524

Surface and Volume Properties
Accessible surface: 462.252	Positive charged surface: 319.475	Negative charged surface: 137.924	Volume: 244.75
Hydrophobic surface: 371.508	Hydrophilic surface: 90.744

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

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.