MMsINC Database Search


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MMsINC code: MMs03351147

Type: Neutral
Formula: C₂₃H₃₀N₅O₂+

SMILES:

O=C1N(CC(C)=C)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccc(cc1)CCCC)C

InChI:

InChI=1/C23H29N5O2/c1-5-6-8-17-9-11-18(12-10-17)26-13-7-14-27-19-20(24-22(26)27)25(4)23(30)28(21(19)29)15-16(2)3/h9-12H,2,5-8,13-15H2,1,3-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2316 kcal/mol

Physical Properties
Molecular Weight: 408.526 g/mol	logS: -5.90032	SlogP: 4.04107	Reactive groups: 0

Topological Properties
Globularity: 0.0429403	Sterimol/B1: 2.47152	Sterimol/B2: 3.31404	Sterimol/B3: 3.95384
Sterimol/B4: 9.35182	Sterimol/L: 19.6985

Surface and Volume Properties
Accessible surface: 715.884	Positive charged surface: 538.504	Negative charged surface: 177.38	Volume: 409.75
Hydrophobic surface: 573.421	Hydrophilic surface: 142.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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: no related molecules available.