MMsINC Database Search


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MMsINC code: MMs03964705

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCCc1ccccc1)c1n(c2c(cc(cc2)C)c1)C

InChI:

InChI=1/C19H20N2O/c1-14-8-9-17-16(12-14)13-18(21(17)2)19(22)20-11-10-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9026 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.17113	SlogP: 3.81839	Reactive groups: 0

Topological Properties
Globularity: 0.0321113	Sterimol/B1: 2.40615	Sterimol/B2: 3.65516	Sterimol/B3: 3.6738
Sterimol/B4: 6.97591	Sterimol/L: 19.0138

Surface and Volume Properties
Accessible surface: 579.224	Positive charged surface: 359.748	Negative charged surface: 214.713	Volume: 305.625
Hydrophobic surface: 534.592	Hydrophilic surface: 44.632

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.