MMsINC Database Search


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MMsINC code: MMs02498523

Type: Ionized
Formula: C₁₉H₂₂N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1cc(cc2c1nc1c(c2)cccc1)C

InChI:

InChI=1/C19H21N3O/c1-13-10-15-12-14-6-4-5-7-17(14)21-18(15)16(11-13)19(23)20-8-9-22(2)3/h4-7,10-12H,8-9H2,1-3H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8659 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -4.31365	SlogP: 1.57072	Reactive groups: 0

Topological Properties
Globularity: 0.0459261	Sterimol/B1: 2.15049	Sterimol/B2: 3.5278	Sterimol/B3: 3.53271
Sterimol/B4: 11.3257	Sterimol/L: 15.0666

Surface and Volume Properties
Accessible surface: 592.856	Positive charged surface: 414.895	Negative charged surface: 166.559	Volume: 320.25
Hydrophobic surface: 480.731	Hydrophilic surface: 112.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02498522
NCID-ZINC05808488