MMsINC Database Search


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MMsINC code: MMs00847734

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(NC(C)c1ccccc1)C1CCCN(C1)C(=O)N(C)C

InChI:

InChI=1/C17H25N3O2/c1-13(14-8-5-4-6-9-14)18-16(21)15-10-7-11-20(12-15)17(22)19(2)3/h4-6,8-9,13,15H,7,10-12H2,1-3H3,(H,18,21)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5122 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -1.96889	SlogP: 2.3529	Reactive groups: 0

Topological Properties
Globularity: 0.103439	Sterimol/B1: 1.969	Sterimol/B2: 3.52591	Sterimol/B3: 5.51394
Sterimol/B4: 7.10688	Sterimol/L: 14.6252

Surface and Volume Properties
Accessible surface: 559.321	Positive charged surface: 404.149	Negative charged surface: 155.172	Volume: 309
Hydrophobic surface: 480.174	Hydrophilic surface: 79.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.