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MMsINC code: MMs01263303

Type: Neutral
Formula: C₁₈H₂₄N₄O₂

SMILES:

O=C1N(CN2CCN(CC2)C)C(=O)NC12CCCc1c2cccc1

InChI:

InChI=1/C18H24N4O2/c1-20-9-11-21(12-10-20)13-22-16(23)18(19-17(22)24)8-4-6-14-5-2-3-7-15(14)18/h2-3,5,7H,4,6,8-13H2,1H3,(H,19,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7966 kcal/mol

Physical Properties
Molecular Weight: 328.416 g/mol	logS: -2.35337	SlogP: 1.28637	Reactive groups: 0

Topological Properties
Globularity: 0.120115	Sterimol/B1: 3.04734	Sterimol/B2: 3.98705	Sterimol/B3: 4.74437
Sterimol/B4: 6.26013	Sterimol/L: 14.7581

Surface and Volume Properties
Accessible surface: 551.378	Positive charged surface: 422.064	Negative charged surface: 129.314	Volume: 318.375
Hydrophobic surface: 465.724	Hydrophilic surface: 85.654

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

MMs01263304
ENAMINE-ZINC02632608