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MMsINC code: MMs03026583

Type: Neutral
Formula: C₁₅H₂₁N₃O₂

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(=O)NCCCN(C)C

InChI:

InChI=1/C15H21N3O2/c1-18(2)8-4-7-16-15(19)14-10-11-9-12(20-3)5-6-13(11)17-14/h5-6,9-10,17H,4,7-8H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.972 kcal/mol

Physical Properties
Molecular Weight: 275.352 g/mol	logS: -2.12387	SlogP: 1.858	Reactive groups: 0

Topological Properties
Globularity: 0.0142521	Sterimol/B1: 2.34896	Sterimol/B2: 2.39367	Sterimol/B3: 3.70352
Sterimol/B4: 6.07177	Sterimol/L: 19.8445

Surface and Volume Properties
Accessible surface: 555.5	Positive charged surface: 426.001	Negative charged surface: 123.8	Volume: 282.125
Hydrophobic surface: 469.558	Hydrophilic surface: 85.942

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03026584
PUBCHEM-ZINC03628288