MMsINC Database Search


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MMsINC code: MMs02382362

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O=C1N(CC[NH+](CC)CC)C(=O)c2c3c1cc(N)cc3ccc2

InChI:

InChI=1/C18H21N3O2/c1-3-20(4-2)8-9-21-17(22)14-7-5-6-12-10-13(19)11-15(16(12)14)18(21)23/h5-7,10-11H,3-4,8-9,19H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3643 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.06141	SlogP: 0.9427	Reactive groups: 0

Topological Properties
Globularity: 0.0407303	Sterimol/B1: 2.86016	Sterimol/B2: 3.39014	Sterimol/B3: 4.10463
Sterimol/B4: 7.23343	Sterimol/L: 15.2948

Surface and Volume Properties
Accessible surface: 563.085	Positive charged surface: 378.62	Negative charged surface: 174.108	Volume: 312.125
Hydrophobic surface: 385.31	Hydrophilic surface: 177.775

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:

MMs02382361
NCID-ZINC03954552