MMsINC Database Search


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MMsINC code: MMs03211632

Type: Neutral
Formula: C₂₃H₂₃N₄O+

SMILES:

O=C(NCC)c1cc(ccc1)-c1[n+](c2cc(N)ccc2c2c1cc(N)cc2)C

InChI:

InChI=1/C23H22N4O/c1-3-26-23(28)15-6-4-5-14(11-15)22-20-12-16(24)7-9-18(20)19-10-8-17(25)13-21(19)27(22)2/h4-13,25H,3,24H2,1-2H3,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.678 kcal/mol

Physical Properties
Molecular Weight: 371.464 g/mol	logS: -6.0312	SlogP: 3.7578	Reactive groups: 0

Topological Properties
Globularity: 0.0372947	Sterimol/B1: 2.97806	Sterimol/B2: 4.13172	Sterimol/B3: 5.69089
Sterimol/B4: 7.6923	Sterimol/L: 17.6501

Surface and Volume Properties
Accessible surface: 637.846	Positive charged surface: 414.487	Negative charged surface: 207.192	Volume: 366
Hydrophobic surface: 423.741	Hydrophilic surface: 214.105

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.