MMsINC Database Search


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MMsINC code: MMs03641195

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)C(=O)NCCC(C)C

InChI:

InChI=1/C17H23N3O2/c1-12(2)7-9-18-16(21)17(22)19-10-8-13-11-20-15-6-4-3-5-14(13)15/h3-6,11-12,20H,7-10H2,1-2H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3385 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -3.61437	SlogP: 1.98887	Reactive groups: 0

Topological Properties
Globularity: 0.0325255	Sterimol/B1: 2.46339	Sterimol/B2: 3.88312	Sterimol/B3: 4.30538
Sterimol/B4: 5.6411	Sterimol/L: 20.0223

Surface and Volume Properties
Accessible surface: 608.801	Positive charged surface: 402.188	Negative charged surface: 202.412	Volume: 307.25
Hydrophobic surface: 415.758	Hydrophilic surface: 193.043

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