MMsINC Database Search


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MMsINC code: MMs03544009

Type: Neutral
Formula: C₂₄H₂₃N₄O+

SMILES:

O=C(N1CN(C[n+]2c3c([nH]c12)cccc3)CCc1ccccc1)c1ccccc1

InChI:

InChI=1/C24H22N4O/c29-23(20-11-5-2-6-12-20)28-18-26(16-15-19-9-3-1-4-10-19)17-27-22-14-8-7-13-21(22)25-24(27)28/h1-14H,15-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9339 kcal/mol

Physical Properties
Molecular Weight: 383.475 g/mol	logS: -5.42704	SlogP: 3.84187	Reactive groups: 0

Topological Properties
Globularity: 0.0591861	Sterimol/B1: 2.58008	Sterimol/B2: 3.2774	Sterimol/B3: 3.64982
Sterimol/B4: 10.2412	Sterimol/L: 17.439

Surface and Volume Properties
Accessible surface: 646.254	Positive charged surface: 393.176	Negative charged surface: 253.079	Volume: 378.25
Hydrophobic surface: 569.357	Hydrophilic surface: 76.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.