MMsINC Database Search


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MMsINC code: MMs02343635

Type: Ionized
Formula: C₁₅H₂₁N₂O+

SMILES:

OC(C[NH+](CC)CC)c1c2ncccc2ccc1

InChI:

InChI=1/C15H20N2O/c1-3-17(4-2)11-14(18)13-9-5-7-12-8-6-10-16-15(12)13/h5-10,14,18H,3-4,11H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0582 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -2.27236	SlogP: 1.2884	Reactive groups: 0

Topological Properties
Globularity: 0.0762569	Sterimol/B1: 2.74157	Sterimol/B2: 3.30775	Sterimol/B3: 3.52679
Sterimol/B4: 7.24989	Sterimol/L: 13.7228

Surface and Volume Properties
Accessible surface: 499.134	Positive charged surface: 356.459	Negative charged surface: 136.71	Volume: 265.625
Hydrophobic surface: 403.904	Hydrophilic surface: 95.23

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02343634
NCID-ZINC01718255