MMsINC Database Search


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MMsINC code: MMs01137795

Type: Neutral
Formula: C₂₅H₃₃N₃O₂

SMILES:

O=C(N1CCCC1)c1cc(NC(=O)c2ccc(cc2)CCCCC)ccc1N(C)C

InChI:

InChI=1/C25H33N3O2/c1-4-5-6-9-19-10-12-20(13-11-19)24(29)26-21-14-15-23(27(2)3)22(18-21)25(30)28-16-7-8-17-28/h10-15,18H,4-9,16-17H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.051 kcal/mol

Physical Properties
Molecular Weight: 407.558 g/mol	logS: -6.4096	SlogP: 4.97357	Reactive groups: 0

Topological Properties
Globularity: 0.0361691	Sterimol/B1: 2.71787	Sterimol/B2: 4.69671	Sterimol/B3: 5.55375
Sterimol/B4: 6.23153	Sterimol/L: 20.8793

Surface and Volume Properties
Accessible surface: 762.264	Positive charged surface: 570.258	Negative charged surface: 192.006	Volume: 425.625
Hydrophobic surface: 675.302	Hydrophilic surface: 86.962

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.