MMsINC Database Search


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MMsINC code: MMs00493359

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccc(N(C)C)cc1)c1c2c3c(CCc3ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.158 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -6.00596	SlogP: 4.25664	Reactive groups: 0

Topological Properties
Globularity: 0.017109	Sterimol/B1: 2.27811	Sterimol/B2: 3.38513	Sterimol/B3: 4.02309
Sterimol/B4: 5.88682	Sterimol/L: 17.8909

Surface and Volume Properties
Accessible surface: 571.308	Positive charged surface: 384.885	Negative charged surface: 176.468	Volume: 321.25
Hydrophobic surface: 542.28	Hydrophilic surface: 29.028

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.