MMsINC Database Search


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MMsINC code: MMs01176921

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(N(CC1CCC=CC1)Cc1cccnc1)c1cccnc1

InChI:

InChI=1/C19H21N3O/c23-19(18-9-5-11-21-13-18)22(14-16-6-2-1-3-7-16)15-17-8-4-10-20-12-17/h1-2,4-5,8-13,16H,3,6-7,14-15H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.974 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -1.68669	SlogP: 3.7417	Reactive groups: 0

Topological Properties
Globularity: 0.0875051	Sterimol/B1: 3.33896	Sterimol/B2: 3.39441	Sterimol/B3: 3.54643
Sterimol/B4: 10.0945	Sterimol/L: 13.7355

Surface and Volume Properties
Accessible surface: 542.576	Positive charged surface: 372.767	Negative charged surface: 169.81	Volume: 311
Hydrophobic surface: 447.98	Hydrophilic surface: 94.596

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.