MMsINC Database Search


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MMsINC code: MMs00916809

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCCCN(C)C)c1C

InChI:

InChI=1/C16H21N3O2/c1-12-14(16(20)17-10-7-11-19(2)3)15(18-21-12)13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8953 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -2.98559	SlogP: 2.33152	Reactive groups: 0

Topological Properties
Globularity: 0.0486861	Sterimol/B1: 2.32583	Sterimol/B2: 3.41287	Sterimol/B3: 3.72713
Sterimol/B4: 10.1047	Sterimol/L: 15.5037

Surface and Volume Properties
Accessible surface: 564.546	Positive charged surface: 378.856	Negative charged surface: 185.69	Volume: 292
Hydrophobic surface: 496.108	Hydrophilic surface: 68.438

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00916810
CHEMDIV-ZINC03767965