MMsINC Database Search


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MMsINC code: MMs00349485

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(N)CCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C15H14N2O/c16-15(18)9-10-17-13-7-3-1-5-11(13)12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9777 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.57595	SlogP: 2.9363	Reactive groups: 0

Topological Properties
Globularity: 0.0707198	Sterimol/B1: 2.93238	Sterimol/B2: 2.94261	Sterimol/B3: 3.19475
Sterimol/B4: 9.00043	Sterimol/L: 12.4592

Surface and Volume Properties
Accessible surface: 463.438	Positive charged surface: 260.084	Negative charged surface: 192.497	Volume: 238.5
Hydrophobic surface: 354.009	Hydrophilic surface: 109.429

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.