MMsINC Database Search


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MMsINC code: MMs01009780

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1ccccc1CNC(=O)C1CCCN(C1)c1nccnc1

InChI:

InChI=1/C18H22N4O2/c1-24-16-7-3-2-5-14(16)11-21-18(23)15-6-4-10-22(13-15)17-12-19-8-9-20-17/h2-3,5,7-9,12,15H,4,6,10-11,13H2,1H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.097 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -1.40698	SlogP: 2.2844	Reactive groups: 0

Topological Properties
Globularity: 0.10943	Sterimol/B1: 2.2345	Sterimol/B2: 3.71362	Sterimol/B3: 5.98326
Sterimol/B4: 7.41522	Sterimol/L: 14.4712

Surface and Volume Properties
Accessible surface: 604.101	Positive charged surface: 475.986	Negative charged surface: 128.115	Volume: 321.125
Hydrophobic surface: 525.478	Hydrophilic surface: 78.623

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.