MMsINC Database Search


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MMsINC code: MMs01799255

Type: Neutral
Formula: C₂₅H₂₇N₃O₂

SMILES:

O=C1C2=C(N=C(N(C2=O)c2cc(cc(c2)C)C)CCCCC)N(c2c1cccc2)C

InChI:

InChI=1/C25H27N3O2/c1-5-6-7-12-21-26-24-22(23(29)19-10-8-9-11-20(19)27(24)4)25(30)28(21)18-14-16(2)13-17(3)15-18/h8-11,13-15H,5-7,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.242 kcal/mol

Physical Properties
Molecular Weight: 401.51 g/mol	logS: -7.62695	SlogP: 5.17314	Reactive groups: 1

Topological Properties
Globularity: 0.108941	Sterimol/B1: 2.53589	Sterimol/B2: 4.66195	Sterimol/B3: 4.72979
Sterimol/B4: 11.5822	Sterimol/L: 16.1189

Surface and Volume Properties
Accessible surface: 706.539	Positive charged surface: 482.295	Negative charged surface: 224.244	Volume: 405.875
Hydrophobic surface: 602.881	Hydrophilic surface: 103.658

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.