MMsINC Database Search


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MMsINC code: MMs01174030

Type: Ionized
Formula: C₂₂H₂₈N₃O+

SMILES:

O=C1N(C(=Nc2c1cccc2)C([NH2+]CCCC)CC)c1cc(ccc1)C

InChI:

InChI=1/C22H27N3O/c1-4-6-14-23-19(5-2)21-24-20-13-8-7-12-18(20)22(26)25(21)17-11-9-10-16(3)15-17/h7-13,15,19,23H,4-6,14H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.015 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -5.69897	SlogP: 3.82752	Reactive groups: 0

Topological Properties
Globularity: 0.336924	Sterimol/B1: 2.34793	Sterimol/B2: 4.13284	Sterimol/B3: 6.70261
Sterimol/B4: 10.8529	Sterimol/L: 14.7871

Surface and Volume Properties
Accessible surface: 648.871	Positive charged surface: 430.881	Negative charged surface: 217.99	Volume: 374.625
Hydrophobic surface: 565.092	Hydrophilic surface: 83.779

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01174029
COMGENEX-ZINC05095839