MMsINC Database Search


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MMsINC code: MMs03432547

Type: Neutral
Formula: C₂₄H₂₄N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccc(cc1)CC)-c1ccc(cc
1)C)C

InChI:

InChI=1/C24H23N5O2/c1-5-16-8-12-18(13-9-16)29-19(17-10-6-15(2)7-11-17)14-28-20-21(25-23(28)29)26(3)24(31)27(4)22(20)30/h6-14H,5H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.964 kcal/mol

Physical Properties
Molecular Weight: 414.489 g/mol	logS: -7.03293	SlogP: 3.72369	Reactive groups: 0

Topological Properties
Globularity: 0.0327004	Sterimol/B1: 2.20353	Sterimol/B2: 2.88442	Sterimol/B3: 3.99413
Sterimol/B4: 11.9489	Sterimol/L: 16.4554

Surface and Volume Properties
Accessible surface: 686.009	Positive charged surface: 490.964	Negative charged surface: 195.045	Volume: 400.375
Hydrophobic surface: 534.607	Hydrophilic surface: 151.402

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.