MMsINC Database Search


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MMsINC code: MMs03498498

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

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

InChI:

InChI=1/C16H21N3O2/c1-11(2)9-19-16(21)15(20)17-8-7-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11,18H,7-9H2,1-2H3,(H,17,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5371 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -2.7857	SlogP: 1.59877	Reactive groups: 0

Topological Properties
Globularity: 0.0326448	Sterimol/B1: 3.08131	Sterimol/B2: 3.25512	Sterimol/B3: 4.38779
Sterimol/B4: 4.89614	Sterimol/L: 18.7206

Surface and Volume Properties
Accessible surface: 574.121	Positive charged surface: 378.012	Negative charged surface: 191.904	Volume: 290.625
Hydrophobic surface: 386.489	Hydrophilic surface: 187.632

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.