MMsINC Database Search


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MMsINC code: MMs01138216

Type: Neutral
Formula: C₂₅H₃₅N₃O₂

SMILES:

O=C(N(CC)CC)c1cc(NC(=O)c2ccc(cc2)CCCCC)ccc1N(C)C

InChI:

InChI=1/C25H35N3O2/c1-6-9-10-11-19-12-14-20(15-13-19)24(29)26-21-16-17-23(27(4)5)22(18-21)25(30)28(7-2)8-3/h12-18H,6-11H2,1-5H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.562 kcal/mol

Physical Properties
Molecular Weight: 409.574 g/mol	logS: -6.51164	SlogP: 5.21957	Reactive groups: 0

Topological Properties
Globularity: 0.0452726	Sterimol/B1: 3.75699	Sterimol/B2: 4.27206	Sterimol/B3: 4.96587
Sterimol/B4: 6.53938	Sterimol/L: 21.1765

Surface and Volume Properties
Accessible surface: 762.804	Positive charged surface: 555.647	Negative charged surface: 207.158	Volume: 438.25
Hydrophobic surface: 642.779	Hydrophilic surface: 120.025

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.