MMsINC Database Search


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MMsINC code: MMs00865916

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3N2CCC(CC2)C)-c2ccccc2)cc1

InChI:

InChI=1/C25H26N4O/c1-18-12-14-28(15-13-18)24-23-22(19-6-4-3-5-7-19)16-29(25(23)27-17-26-24)20-8-10-21(30-2)11-9-20/h3-11,16-18H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.327 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -7.51737	SlogP: 5.3324	Reactive groups: 0

Topological Properties
Globularity: 0.0570222	Sterimol/B1: 3.53458	Sterimol/B2: 3.8317	Sterimol/B3: 4.76763
Sterimol/B4: 6.89084	Sterimol/L: 19.5823

Surface and Volume Properties
Accessible surface: 666.129	Positive charged surface: 476.175	Negative charged surface: 186.326	Volume: 403
Hydrophobic surface: 570.161	Hydrophilic surface: 95.968

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.