MMsINC Database Search


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MMsINC code: MMs00788555

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(CCn1c2c(nc1C(NC=O)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H21N3O2/c1-14-7-9-16(10-8-14)24-12-11-22-18-6-4-3-5-17(18)21-19(22)15(2)20-13-23/h3-10,13,15H,11-12H2,1-2H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4526 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.21867	SlogP: 3.59262	Reactive groups: 0

Topological Properties
Globularity: 0.101742	Sterimol/B1: 2.70614	Sterimol/B2: 5.15744	Sterimol/B3: 6.12627
Sterimol/B4: 6.57028	Sterimol/L: 15.6108

Surface and Volume Properties
Accessible surface: 607.227	Positive charged surface: 373.593	Negative charged surface: 233.635	Volume: 324.125
Hydrophobic surface: 485.188	Hydrophilic surface: 122.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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.