MMsINC Database Search


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MMsINC code: MMs03471147

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(N\N=C(/C)\c1ccc(N(C)C)cc1)C1CC1c1ccccc1

InChI:

InChI=1/C20H23N3O/c1-14(15-9-11-17(12-10-15)23(2)3)21-22-20(24)19-13-18(19)16-7-5-4-6-8-16/h4-12,18-19H,13H2,1-3H3,(H,22,24)/b21-14-/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.893 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -3.81484	SlogP: 3.3965	Reactive groups: 0

Topological Properties
Globularity: 0.0573641	Sterimol/B1: 2.25096	Sterimol/B2: 3.04344	Sterimol/B3: 4.56535
Sterimol/B4: 9.87943	Sterimol/L: 16.2283

Surface and Volume Properties
Accessible surface: 628.109	Positive charged surface: 405.021	Negative charged surface: 223.088	Volume: 336
Hydrophobic surface: 549.438	Hydrophilic surface: 78.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.