MMsINC Database Search


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

MMsINC code: MMs00680396

Type: Neutral
Formula: C₂₇H₂₈N₄O

SMILES:

O=C(N(CC)CC)c1ccc(cc1)-c1nnc(Nc2cc(ccc2C)C)c2c1cccc2

InChI:

InChI=1/C27H28N4O/c1-5-31(6-2)27(32)21-15-13-20(14-16-21)25-22-9-7-8-10-23(22)26(30-29-25)28-24-17-18(3)11-12-19(24)4/h7-17H,5-6H2,1-4H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.522 kcal/mol

Physical Properties
Molecular Weight: 424.548 g/mol	logS: -7.65315	SlogP: 6.13924	Reactive groups: 0

Topological Properties
Globularity: 0.0414543	Sterimol/B1: 3.48551	Sterimol/B2: 3.8333	Sterimol/B3: 4.07357
Sterimol/B4: 8.91197	Sterimol/L: 20.0615

Surface and Volume Properties
Accessible surface: 739.391	Positive charged surface: 439.345	Negative charged surface: 288.21	Volume: 431.375
Hydrophobic surface: 632.354	Hydrophilic surface: 107.037

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.