MMsINC Database Search


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MMsINC code: MMs01151573

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)N1CCCC1)c1nccnc1

InChI:

InChI=1/C19H22N4O2/c24-18(22-11-4-5-12-22)8-13-23(15-16-6-2-1-3-7-16)19(25)17-14-20-9-10-21-17/h1-3,6-7,9-10,14H,4-5,8,11-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.908 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -1.33044	SlogP: 2.3979	Reactive groups: 0

Topological Properties
Globularity: 0.097819	Sterimol/B1: 2.64995	Sterimol/B2: 3.10578	Sterimol/B3: 4.66929
Sterimol/B4: 7.94316	Sterimol/L: 16.3401

Surface and Volume Properties
Accessible surface: 590.767	Positive charged surface: 436.469	Negative charged surface: 154.298	Volume: 332.75
Hydrophobic surface: 515.628	Hydrophilic surface: 75.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.