MMsINC Database Search


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MMsINC code: MMs00527277

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C1N(CNc2cc3Cc4c(-c3cc2)cccc4)C(=O)N2C1CCC2

InChI:

InChI=1/C20H19N3O2/c24-19-18-6-3-9-22(18)20(25)23(19)12-21-15-7-8-17-14(11-15)10-13-4-1-2-5-16(13)17/h1-2,4-5,7-8,11,18,21H,3,6,9-10,12H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4682 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.67444	SlogP: 3.05377	Reactive groups: 0

Topological Properties
Globularity: 0.0606462	Sterimol/B1: 3.03605	Sterimol/B2: 3.2134	Sterimol/B3: 4.31461
Sterimol/B4: 5.43518	Sterimol/L: 17.398

Surface and Volume Properties
Accessible surface: 581.102	Positive charged surface: 380.47	Negative charged surface: 189.519	Volume: 316.75
Hydrophobic surface: 483.635	Hydrophilic surface: 97.467

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.