MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01848700

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O(C)c1cc2[nH]c3c(ncnc3N3CCN(CC3)c3cccc(C)c3C)c2cc1

InChI:

InChI=1/C23H25N5O/c1-15-5-4-6-20(16(15)2)27-9-11-28(12-10-27)23-22-21(24-14-25-23)18-8-7-17(29-3)13-19(18)26-22/h4-8,13-14,26H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.063 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -5.18715	SlogP: 4.06314	Reactive groups: 0

Topological Properties
Globularity: 0.050947	Sterimol/B1: 2.80765	Sterimol/B2: 3.86239	Sterimol/B3: 5.52877
Sterimol/B4: 7.2718	Sterimol/L: 19.7217

Surface and Volume Properties
Accessible surface: 668.833	Positive charged surface: 473.883	Negative charged surface: 189.253	Volume: 382.5
Hydrophobic surface: 559.642	Hydrophilic surface: 109.191

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.