MMsINC Database Search


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MMsINC code: MMs02658503

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(N(Cc1ccccc1)CCc1c2c([nH]c1)cccc2)C=C

InChI:

InChI=1/C20H20N2O/c1-2-20(23)22(15-16-8-4-3-5-9-16)13-12-17-14-21-19-11-7-6-10-18(17)19/h2-11,14,21H,1,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8055 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.04052	SlogP: 4.19157	Reactive groups: 0

Topological Properties
Globularity: 0.0915166	Sterimol/B1: 2.097	Sterimol/B2: 3.61397	Sterimol/B3: 3.75581
Sterimol/B4: 9.05914	Sterimol/L: 15.6461

Surface and Volume Properties
Accessible surface: 572.717	Positive charged surface: 320.539	Negative charged surface: 247.574	Volume: 318.375
Hydrophobic surface: 457.409	Hydrophilic surface: 115.308

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.