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MMsINC code: MMs01708920

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C(Nc1ccc(cc1)C)CN1CCN(CC1)\C(=N\C)\c1ccccc1

InChI:

InChI=1/C21H26N4O/c1-17-8-10-19(11-9-17)23-20(26)16-24-12-14-25(15-13-24)21(22-2)18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3,(H,23,26)/b22-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.012 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -4.03687	SlogP: 2.62772	Reactive groups: 0

Topological Properties
Globularity: 0.0403773	Sterimol/B1: 3.07883	Sterimol/B2: 3.44633	Sterimol/B3: 4.19357
Sterimol/B4: 6.85261	Sterimol/L: 19.8422

Surface and Volume Properties
Accessible surface: 645.988	Positive charged surface: 451.7	Negative charged surface: 194.288	Volume: 362.875
Hydrophobic surface: 589.213	Hydrophilic surface: 56.775

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01708921
ENAMINE-ZINC06880583