MMsINC Database Search


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MMsINC code: MMs01137283

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N1CC[NH+](CC1)CC)-c1ccc(cc1)C

InChI:

InChI=1/C24H28N4O2/c1-4-26-12-14-27(15-13-26)24(29)23-17-22(19-6-5-7-21(16-19)30-3)25-28(23)20-10-8-18(2)9-11-20/h5-11,16-17H,4,12-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2389 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -5.00088	SlogP: 2.21692	Reactive groups: 0

Topological Properties
Globularity: 0.129853	Sterimol/B1: 2.00483	Sterimol/B2: 3.98014	Sterimol/B3: 7.77479
Sterimol/B4: 7.92559	Sterimol/L: 17.5298

Surface and Volume Properties
Accessible surface: 697.106	Positive charged surface: 489.873	Negative charged surface: 207.233	Volume: 415.5
Hydrophobic surface: 601.399	Hydrophilic surface: 95.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01137282
COMGENEX-ZINC04408642