MMsINC Database Search


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MMsINC code: MMs02088221

Type: Neutral
Formula: C₂₃H₂₄N₄O₄

SMILES:

O1CCN(CC1)c1nnc(cc1)-c1ccc(NC(=O)c2cccc(OC)c2OC)cc1

InChI:

InChI=1/C23H24N4O4/c1-29-20-5-3-4-18(22(20)30-2)23(28)24-17-8-6-16(7-9-17)19-10-11-21(26-25-19)27-12-14-31-15-13-27/h3-11H,12-15H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.623 kcal/mol

Physical Properties
Molecular Weight: 420.469 g/mol	logS: -5.11564	SlogP: 3.2497	Reactive groups: 0

Topological Properties
Globularity: 0.0158977	Sterimol/B1: 2.93377	Sterimol/B2: 3.50496	Sterimol/B3: 3.80465
Sterimol/B4: 5.59628	Sterimol/L: 22.8205

Surface and Volume Properties
Accessible surface: 708.932	Positive charged surface: 506.827	Negative charged surface: 196.412	Volume: 394.125
Hydrophobic surface: 609.33	Hydrophilic surface: 99.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.