MMsINC Database Search


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MMsINC code: MMs01206329

Type: Neutral
Formula: C₁₉H₂₆N₄O

SMILES:

O=C(N1CCN(CC1)C)c1cnn(c1CCC)-c1ccccc1C

InChI:

InChI=1/C19H26N4O/c1-4-7-18-16(19(24)22-12-10-21(3)11-13-22)14-20-23(18)17-9-6-5-8-15(17)2/h5-6,8-9,14H,4,7,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.477 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -2.81651	SlogP: 2.52079	Reactive groups: 0

Topological Properties
Globularity: 0.139871	Sterimol/B1: 2.15659	Sterimol/B2: 2.56021	Sterimol/B3: 5.51669
Sterimol/B4: 8.1376	Sterimol/L: 16.2892

Surface and Volume Properties
Accessible surface: 593.415	Positive charged surface: 435.068	Negative charged surface: 158.347	Volume: 339.375
Hydrophobic surface: 527.036	Hydrophilic surface: 66.379

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01206330
COMGENEX-ZINC06774306