MMsINC Database Search


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MMsINC code: MMs01035792

Type: Neutral
Formula: C₂₁H₂₆N₄O₃

SMILES:

O=C1N2C(=Nc3c1cc(NC(=O)C(=O)NC1CCCCC1)cc3)CCCCC2

InChI:

InChI=1/C21H26N4O3/c26-19(22-14-7-3-1-4-8-14)20(27)23-15-10-11-17-16(13-15)21(28)25-12-6-2-5-9-18(25)24-17/h10-11,13-14H,1-9,12H2,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6443 kcal/mol

Physical Properties
Molecular Weight: 382.464 g/mol	logS: -4.56733	SlogP: 3.1338	Reactive groups: 0

Topological Properties
Globularity: 0.0295518	Sterimol/B1: 2.67442	Sterimol/B2: 2.92569	Sterimol/B3: 4.23023
Sterimol/B4: 5.91157	Sterimol/L: 20.9125

Surface and Volume Properties
Accessible surface: 653.107	Positive charged surface: 466.067	Negative charged surface: 187.04	Volume: 362.875
Hydrophobic surface: 514.389	Hydrophilic surface: 138.718

Pharmacophoric Properties
Hydrogen bond donors: 2	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.