MMsINC Database Search


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MMsINC code: MMs03029974

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(N)C(CC=C)(CC=C)c1ccc(N)cc1

InChI:

InChI=1/C14H18N2O/c1-3-9-14(10-4-2,13(16)17)11-5-7-12(15)8-6-11/h3-8H,1-2,9-10,15H2,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6477 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -3.17857	SlogP: 2.1441	Reactive groups: 0

Topological Properties
Globularity: 0.244422	Sterimol/B1: 2.81223	Sterimol/B2: 2.99572	Sterimol/B3: 5.11603
Sterimol/B4: 6.5042	Sterimol/L: 13.1222

Surface and Volume Properties
Accessible surface: 457.334	Positive charged surface: 284.605	Negative charged surface: 172.729	Volume: 242.375
Hydrophobic surface: 236.601	Hydrophilic surface: 220.733

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.