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MMsINC code: MMs01121049

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C(N1CCNCC1)C

InChI:

InChI=1/C21H24N4O/c1-16(24-13-11-22-12-14-24)20-23-19-10-6-5-9-18(19)21(26)25(20)15-17-7-3-2-4-8-17/h2-10,16,22H,11-15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.054 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -3.99424	SlogP: 2.9327	Reactive groups: 0

Topological Properties
Globularity: 0.283378	Sterimol/B1: 2.18248	Sterimol/B2: 4.36925	Sterimol/B3: 7.19502
Sterimol/B4: 7.75116	Sterimol/L: 13.9355

Surface and Volume Properties
Accessible surface: 580.168	Positive charged surface: 390.634	Negative charged surface: 189.535	Volume: 348.875
Hydrophobic surface: 499.762	Hydrophilic surface: 80.406

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

MMs01121050
COMGENEX-ZINC00252409