MMsINC Database Search


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

MMsINC code: MMs03806969

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O(Cc1ccccc1)c1cccnc1N1CCN(CC1)C(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C25H24N4O2/c30-25(22-17-20-9-4-5-10-21(20)27-22)29-15-13-28(14-16-29)24-23(11-6-12-26-24)31-18-19-7-2-1-3-8-19/h1-12,17,27H,13-16,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.1 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -4.60983	SlogP: 4.3707	Reactive groups: 0

Topological Properties
Globularity: 0.0587044	Sterimol/B1: 2.50727	Sterimol/B2: 3.55971	Sterimol/B3: 4.19653
Sterimol/B4: 10.1899	Sterimol/L: 18.8932

Surface and Volume Properties
Accessible surface: 707.62	Positive charged surface: 453.973	Negative charged surface: 248.138	Volume: 401.375
Hydrophobic surface: 630.576	Hydrophilic surface: 77.044

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.