MMsINC Database Search


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MMsINC code: MMs02184483

Type: Neutral
Formula: C₃₁H₃₄N₃+

SMILES:

[N+](C)(C)=C1C=CC(C=C1)=C(c1ccc(N(Cc2ccccc2)C)cc1)c1ccc(N(C)
C)cc1

InChI:

InChI=1/C31H34N3/c1-32(2)28-17-11-25(12-18-28)31(26-13-19-29(20-14-26)33(3)4)27-15-21-30(22-16-27)34(5)23-24-9-7-6-8-10-24/h6-22H,23H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.585 kcal/mol

Physical Properties
Molecular Weight: 448.634 g/mol	logS: -7.04373	SlogP: 6.11369	Reactive groups: 0

Topological Properties
Globularity: 0.121739	Sterimol/B1: 2.93476	Sterimol/B2: 3.33096	Sterimol/B3: 6.36363
Sterimol/B4: 12.7966	Sterimol/L: 18.2368

Surface and Volume Properties
Accessible surface: 799.498	Positive charged surface: 592.255	Negative charged surface: 203.54	Volume: 484.875
Hydrophobic surface: 782.324	Hydrophilic surface: 17.174

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.