MMsINC Database Search


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MMsINC code: MMs01009814

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1ccc(cc1NC(=O)C1CCCN(C1)c1nccnc1)C

InChI:

InChI=1/C18H22N4O2/c1-13-5-6-16(24-2)15(10-13)21-18(23)14-4-3-9-22(12-14)17-11-19-7-8-20-17/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.352 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -1.93686	SlogP: 2.64872	Reactive groups: 0

Topological Properties
Globularity: 0.0314882	Sterimol/B1: 2.55125	Sterimol/B2: 3.24507	Sterimol/B3: 3.60528
Sterimol/B4: 8.06526	Sterimol/L: 16.0049

Surface and Volume Properties
Accessible surface: 593.687	Positive charged surface: 472.545	Negative charged surface: 121.141	Volume: 319.125
Hydrophobic surface: 526.236	Hydrophilic surface: 67.451

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: no related molecules available.