MMsINC Database Search


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MMsINC code: MMs01906721

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(CCO)C(=Nc2c1cccc2)\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H21N3O2/c1-22(2)16-10-7-15(8-11-16)9-12-19-21-18-6-4-3-5-17(18)20(25)23(19)13-14-24/h3-12,24H,13-14H2,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8693 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.08405	SlogP: 2.9441	Reactive groups: 0

Topological Properties
Globularity: 0.0193561	Sterimol/B1: 2.99291	Sterimol/B2: 3.2164	Sterimol/B3: 3.93932
Sterimol/B4: 6.96139	Sterimol/L: 18.246

Surface and Volume Properties
Accessible surface: 605.941	Positive charged surface: 420.2	Negative charged surface: 185.741	Volume: 335.125
Hydrophobic surface: 524.766	Hydrophilic surface: 81.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.