MMsINC Database Search


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MMsINC code: MMs03211688

Type: Neutral
Formula: C₂₈H₃₅N₃

SMILES:

N(/CC)=C\1/C=CC(C=C/1C)=C(c1cc(C)c(NCC)cc1)c1cc(C)c(NCC)cc1

InChI:

InChI=1/C28H35N3/c1-7-29-25-13-10-22(16-19(25)4)28(23-11-14-26(30-8-2)20(5)17-23)24-12-15-27(31-9-3)21(6)18-24/h10-18,29-30H,7-9H2,1-6H3/b31-27-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.205 kcal/mol

Physical Properties
Molecular Weight: 413.609 g/mol	logS: -6.46383	SlogP: 6.76323	Reactive groups: 0

Topological Properties
Globularity: 0.110431	Sterimol/B1: 3.70525	Sterimol/B2: 5.27646	Sterimol/B3: 7.85567
Sterimol/B4: 9.4499	Sterimol/L: 17.5352

Surface and Volume Properties
Accessible surface: 786.844	Positive charged surface: 541.914	Negative charged surface: 241.945	Volume: 448.375
Hydrophobic surface: 676.32	Hydrophilic surface: 110.524

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.