MMsINC Database Search


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MMsINC code: MMs02587566

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NC(C(C)C)c1[nH]c2c(n1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H21N3O/c1-12(2)17(18-20-15-6-4-5-7-16(15)21-18)22-19(23)14-10-8-13(3)9-11-14/h4-12,17H,1-3H3,(H,20,21)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5717 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.7551	SlogP: 4.09392	Reactive groups: 0

Topological Properties
Globularity: 0.0333934	Sterimol/B1: 2.8373	Sterimol/B2: 3.33792	Sterimol/B3: 3.65808
Sterimol/B4: 7.43311	Sterimol/L: 17.2602

Surface and Volume Properties
Accessible surface: 574.037	Positive charged surface: 343.098	Negative charged surface: 230.939	Volume: 314.25
Hydrophobic surface: 491.688	Hydrophilic surface: 82.349

Pharmacophoric Properties
Hydrogen bond donors: 3	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.