MMsINC Database Search


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MMsINC code: MMs00905751

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(NC1CCCCCC1)c1cc2nc(n(c2cc1)-c1cc(cc(c1)C)C)C

InChI:

InChI=1/C24H29N3O/c1-16-12-17(2)14-21(13-16)27-18(3)25-22-15-19(10-11-23(22)27)24(28)26-20-8-6-4-5-7-9-20/h10-15,20H,4-9H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9071 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -6.59507	SlogP: 5.40336	Reactive groups: 0

Topological Properties
Globularity: 0.0591764	Sterimol/B1: 2.37414	Sterimol/B2: 2.43206	Sterimol/B3: 6.62825
Sterimol/B4: 8.43548	Sterimol/L: 19.4101

Surface and Volume Properties
Accessible surface: 689.441	Positive charged surface: 457.449	Negative charged surface: 231.991	Volume: 390
Hydrophobic surface: 629.66	Hydrophilic surface: 59.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.