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MMsINC code: MMs02047995

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C1NC(=NC=C1)N1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H22N4O/c26-19-11-12-22-21(23-19)25-15-13-24(14-16-25)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,20H,13-16H2,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1488 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -3.98436	SlogP: 2.4886	Reactive groups: 0

Topological Properties
Globularity: 0.103495	Sterimol/B1: 2.39594	Sterimol/B2: 3.60425	Sterimol/B3: 4.12539
Sterimol/B4: 9.30459	Sterimol/L: 15.0116

Surface and Volume Properties
Accessible surface: 599.501	Positive charged surface: 396.035	Negative charged surface: 203.466	Volume: 342.625
Hydrophobic surface: 505.811	Hydrophilic surface: 93.69

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

MMs02047996
IFLAB-ZINC04368103