MMsINC Database Search


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MMsINC code: MMs02797956

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(NC1CCCC1)c1ccc(nc1)Nc1ccccc1

InChI:

InChI=1/C17H19N3O/c21-17(20-15-8-4-5-9-15)13-10-11-16(18-12-13)19-14-6-2-1-3-7-14/h1-3,6-7,10-12,15H,4-5,8-9H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8551 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.16037	SlogP: 3.4976	Reactive groups: 0

Topological Properties
Globularity: 0.0402308	Sterimol/B1: 2.44169	Sterimol/B2: 3.22197	Sterimol/B3: 3.68639
Sterimol/B4: 7.44649	Sterimol/L: 16.6095

Surface and Volume Properties
Accessible surface: 546.788	Positive charged surface: 362.449	Negative charged surface: 184.339	Volume: 286
Hydrophobic surface: 481.568	Hydrophilic surface: 65.22

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.