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MMsINC code: MMs02863223

Type: Neutral
Formula: C₁₅H₂₁N₃O

SMILES:

Oc1cc(NC(CCN(C)C)C)c2ncccc2c1

InChI:

InChI=1/C15H21N3O/c1-11(6-8-18(2)3)17-14-10-13(19)9-12-5-4-7-16-15(12)14/h4-5,7,9-11,17,19H,6,8H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3889 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -1.8348	SlogP: 2.6925	Reactive groups: 0

Topological Properties
Globularity: 0.154612	Sterimol/B1: 2.32745	Sterimol/B2: 2.41196	Sterimol/B3: 5.95096
Sterimol/B4: 7.61813	Sterimol/L: 13.7735

Surface and Volume Properties
Accessible surface: 522.18	Positive charged surface: 404.648	Negative charged surface: 112.166	Volume: 272.875
Hydrophobic surface: 427.331	Hydrophilic surface: 94.849

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

MMs02863224
PUBCHEM-ZINC02041666