MMsINC Database Search


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MMsINC code: MMs02383174

Type: Neutral
Formula: C₂₅H₃₈N₂O

SMILES:

O(CCCCCC)c1c2c(cccc2)c(cc1)C(N(CCCC)CCCC)=N

InChI:

InChI=1/C25H38N2O/c1-4-7-10-13-20-28-24-17-16-23(21-14-11-12-15-22(21)24)25(26)27(18-8-5-2)19-9-6-3/h11-12,14-17,26H,4-10,13,18-20H2,1-3H3/b26-25-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.21 kcal/mol

Physical Properties
Molecular Weight: 382.592 g/mol	logS: -7.71708	SlogP: 7.02647	Reactive groups: 0

Topological Properties
Globularity: 0.0736098	Sterimol/B1: 4.22589	Sterimol/B2: 4.44728	Sterimol/B3: 5.59231
Sterimol/B4: 6.72832	Sterimol/L: 22.713

Surface and Volume Properties
Accessible surface: 765.764	Positive charged surface: 552.099	Negative charged surface: 207.642	Volume: 430.5
Hydrophobic surface: 652.75	Hydrophilic surface: 113.014

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: 0

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Ions/Tautomers related molecules: no related molecules available.