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MMsINC code: MMs03628735

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O(C)c1ccccc1C(N1CCNCC1)c1ncccc1

InChI:

InChI=1/C17H21N3O/c1-21-16-8-3-2-6-14(16)17(15-7-4-5-9-19-15)20-12-10-18-11-13-20/h2-9,17-18H,10-13H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.65 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -1.88517	SlogP: 2.1803	Reactive groups: 0

Topological Properties
Globularity: 0.248338	Sterimol/B1: 2.39735	Sterimol/B2: 4.19027	Sterimol/B3: 6.2786
Sterimol/B4: 7.08435	Sterimol/L: 12.3707

Surface and Volume Properties
Accessible surface: 520.955	Positive charged surface: 406.91	Negative charged surface: 114.045	Volume: 290.125
Hydrophobic surface: 486.742	Hydrophilic surface: 34.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03628736
PUBCHEM-ZINC06235440