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MMsINC code: MMs01185297

Type: Neutral
Formula: C₁₈H₂₄N₄O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1)C1CC1)NCCC

InChI:

InChI=1/C18H24N4O/c1-2-10-20-18(23)22(16-8-9-16)14-17-19-11-12-21(17)13-15-6-4-3-5-7-15/h3-7,11-12,16H,2,8-10,13-14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7917 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -2.44555	SlogP: 3.5482	Reactive groups: 0

Topological Properties
Globularity: 0.140322	Sterimol/B1: 2.65275	Sterimol/B2: 4.173	Sterimol/B3: 4.90793
Sterimol/B4: 8.08785	Sterimol/L: 16.0719

Surface and Volume Properties
Accessible surface: 594.421	Positive charged surface: 406.885	Negative charged surface: 187.537	Volume: 325.25
Hydrophobic surface: 473.153	Hydrophilic surface: 121.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.