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MMsINC code: MMs02107259

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O1c2cccnc2NC(=O)C1CCN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H24N4O2/c25-20-18(26-17-7-4-9-21-19(17)22-20)8-10-23-11-13-24(14-12-23)15-16-5-2-1-3-6-16/h1-7,9,18H,8,10-15H2,(H,21,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5074 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -2.7536	SlogP: 2.2554	Reactive groups: 0

Topological Properties
Globularity: 0.100759	Sterimol/B1: 3.30107	Sterimol/B2: 3.54349	Sterimol/B3: 4.24817
Sterimol/B4: 7.85612	Sterimol/L: 14.8549

Surface and Volume Properties
Accessible surface: 620.989	Positive charged surface: 441.279	Negative charged surface: 179.71	Volume: 346
Hydrophobic surface: 505.232	Hydrophilic surface: 115.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02107260
KEYORGANICS-ZINC01402181