MMsINC Database Search


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MMsINC code: MMs00613377

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(NC1CC1)c1cc(nc2c1cccc2)-c1ccc(cc1)CC

InChI:

InChI=1/C21H20N2O/c1-2-14-7-9-15(10-8-14)20-13-18(21(24)22-16-11-12-16)17-5-3-4-6-19(17)23-20/h3-10,13,16H,2,11-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4614 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -6.05625	SlogP: 4.35637	Reactive groups: 0

Topological Properties
Globularity: 0.0260587	Sterimol/B1: 2.05669	Sterimol/B2: 3.98812	Sterimol/B3: 5.17289
Sterimol/B4: 8.2275	Sterimol/L: 15.3968

Surface and Volume Properties
Accessible surface: 605.62	Positive charged surface: 350.489	Negative charged surface: 244.774	Volume: 327.625
Hydrophobic surface: 484.395	Hydrophilic surface: 121.225

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