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MMsINC code: MMs01159979

Type: Neutral
Formula: C₂₅H₃₅N₃O₂

SMILES:

O1CCN(CC1)CCCNC(=O)c1n(c2c(CCCC2)c1C)Cc1ccc(cc1)C

InChI:

InChI=1/C25H35N3O2/c1-19-8-10-21(11-9-19)18-28-23-7-4-3-6-22(23)20(2)24(28)25(29)26-12-5-13-27-14-16-30-17-15-27/h8-11H,3-7,12-18H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.102 kcal/mol

Physical Properties
Molecular Weight: 409.574 g/mol	logS: -3.9034	SlogP: 3.75048	Reactive groups: 0

Topological Properties
Globularity: 0.0946032	Sterimol/B1: 2.15259	Sterimol/B2: 2.41999	Sterimol/B3: 6.37876
Sterimol/B4: 10.4194	Sterimol/L: 19.0011

Surface and Volume Properties
Accessible surface: 718.8	Positive charged surface: 549.249	Negative charged surface: 169.552	Volume: 422.125
Hydrophobic surface: 656.174	Hydrophilic surface: 62.626

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01159980
COMGENEX-ZINC04781166