MMsINC Database Search


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MMsINC code: MMs01205544

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

o1cccc1CNC(=O)CCN(C(C)C)c1nc(nc2c1cccc2)C1CC1

InChI:

InChI=1/C22H26N4O2/c1-15(2)26(12-11-20(27)23-14-17-6-5-13-28-17)22-18-7-3-4-8-19(18)24-21(25-22)16-9-10-16/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.492 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -4.89526	SlogP: 4.2879	Reactive groups: 0

Topological Properties
Globularity: 0.0689697	Sterimol/B1: 2.48693	Sterimol/B2: 4.2763	Sterimol/B3: 4.35957
Sterimol/B4: 9.12247	Sterimol/L: 18.8988

Surface and Volume Properties
Accessible surface: 686.058	Positive charged surface: 420.1	Negative charged surface: 263.418	Volume: 377.375
Hydrophobic surface: 521.531	Hydrophilic surface: 164.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.