MMsINC Database Search


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MMsINC code: MMs01906794

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NCc1[nH]c2c(n1)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H21N3O/c1-19(2,3)14-10-8-13(9-11-14)18(23)20-12-17-21-15-6-4-5-7-16(15)22-17/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8243 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -5.57001	SlogP: 4.0568	Reactive groups: 0

Topological Properties
Globularity: 0.0500288	Sterimol/B1: 2.59039	Sterimol/B2: 3.9748	Sterimol/B3: 5.27655
Sterimol/B4: 5.40743	Sterimol/L: 17.5021

Surface and Volume Properties
Accessible surface: 591.565	Positive charged surface: 360.717	Negative charged surface: 230.848	Volume: 313.125
Hydrophobic surface: 441.307	Hydrophilic surface: 150.258

Pharmacophoric Properties
Hydrogen bond donors: 3	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.