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MMsINC code: MMs00862837

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O=C1N(CCc2c1n(c1c2cccc1)CC(O)CN(CC=C)CC=C)C

InChI:

InChI=1/C21H27N3O2/c1-4-11-23(12-5-2)14-16(25)15-24-19-9-7-6-8-17(19)18-10-13-22(3)21(26)20(18)24/h4-9,16,25H,1-2,10-15H2,3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2479 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -2.63353	SlogP: 2.57067	Reactive groups: 0

Topological Properties
Globularity: 0.0598189	Sterimol/B1: 2.01602	Sterimol/B2: 3.28458	Sterimol/B3: 3.45688
Sterimol/B4: 10.7219	Sterimol/L: 15.7847

Surface and Volume Properties
Accessible surface: 628.067	Positive charged surface: 446.222	Negative charged surface: 175.871	Volume: 368.25
Hydrophobic surface: 486.471	Hydrophilic surface: 141.596

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00862838
CHEMDIV-ZINC01106024