MMsINC Database Search


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MMsINC code: MMs01023203

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C1Nc2cc(ccc2NC1C(C)C)C(=O)NC1CCCC1

InChI:

InChI=1/C17H23N3O2/c1-10(2)15-17(22)20-14-9-11(7-8-13(14)19-15)16(21)18-12-5-3-4-6-12/h7-10,12,15,19H,3-6H2,1-2H3,(H,18,21)(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1306 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -3.36507	SlogP: 2.7476	Reactive groups: 0

Topological Properties
Globularity: 0.0677686	Sterimol/B1: 2.67973	Sterimol/B2: 3.52935	Sterimol/B3: 4.22753
Sterimol/B4: 4.68288	Sterimol/L: 16.8277

Surface and Volume Properties
Accessible surface: 542.398	Positive charged surface: 378.407	Negative charged surface: 163.991	Volume: 297.375
Hydrophobic surface: 392.314	Hydrophilic surface: 150.084

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.