MMsINC Database Search


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MMsINC code: MMs00608409

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(NC(C)c1ccc(cc1)-c1ccccc1)c1ncccc1

InChI:

InChI=1/C20H18N2O/c1-15(22-20(23)19-9-5-6-14-21-19)16-10-12-18(13-11-16)17-7-3-2-4-8-17/h2-15H,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5144 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.94728	SlogP: 4.3351	Reactive groups: 0

Topological Properties
Globularity: 0.0462527	Sterimol/B1: 2.30733	Sterimol/B2: 2.31133	Sterimol/B3: 4.6377
Sterimol/B4: 7.44091	Sterimol/L: 18.299

Surface and Volume Properties
Accessible surface: 584.345	Positive charged surface: 320.995	Negative charged surface: 252.212	Volume: 310.375
Hydrophobic surface: 511.252	Hydrophilic surface: 73.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.