MMsINC Database Search


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

MMsINC code: MMs01148662

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(NC(CC)C)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccc(cc1C)C

InChI:

InChI=1/C24H29N3O/c1-7-19(6)25-24(28)23-14-21(20-10-9-16(3)17(4)13-20)26-27(23)22-11-8-15(2)12-18(22)5/h8-14,19H,7H2,1-6H3,(H,25,28)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2595 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -6.67144	SlogP: 5.30128	Reactive groups: 0

Topological Properties
Globularity: 0.0710979	Sterimol/B1: 2.10748	Sterimol/B2: 4.09509	Sterimol/B3: 6.1031
Sterimol/B4: 6.99028	Sterimol/L: 16.9843

Surface and Volume Properties
Accessible surface: 662.316	Positive charged surface: 408.817	Negative charged surface: 253.499	Volume: 397.125
Hydrophobic surface: 583.562	Hydrophilic surface: 78.754

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.