MMsINC Database Search


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MMsINC code: MMs01158751

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(NC(C)c1ccccc1)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1C)C

InChI:

InChI=1/C25H26N4O/c1-17-12-13-18(2)23(15-17)29-24(16-21(27-29)22-11-8-14-28(22)4)25(30)26-19(3)20-9-6-5-7-10-20/h5-16,19H,1-4H3,(H,26,30)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6351 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -5.26855	SlogP: 5.44034	Reactive groups: 0

Topological Properties
Globularity: 0.116784	Sterimol/B1: 2.1391	Sterimol/B2: 2.35742	Sterimol/B3: 6.19129
Sterimol/B4: 12.8749	Sterimol/L: 15.1929

Surface and Volume Properties
Accessible surface: 705.319	Positive charged surface: 418.634	Negative charged surface: 286.686	Volume: 407.625
Hydrophobic surface: 632.6	Hydrophilic surface: 72.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.