MMsINC Database Search


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MMsINC code: MMs02497956

Type: Ionized
Formula: C₂₀H₂₄N₃O+

SMILES:

O=C(NCC[NH+](CC)CC)c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C20H23N3O/c1-3-23(4-2)13-12-21-20(24)17-10-7-9-16-14-15-8-5-6-11-18(15)22-19(16)17/h5-11,14H,3-4,12-13H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.539 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -4.49415	SlogP: 2.0425	Reactive groups: 0

Topological Properties
Globularity: 0.0289362	Sterimol/B1: 2.55842	Sterimol/B2: 3.77888	Sterimol/B3: 4.0641
Sterimol/B4: 8.64723	Sterimol/L: 15.7657

Surface and Volume Properties
Accessible surface: 604.339	Positive charged surface: 395.182	Negative charged surface: 199.456	Volume: 336.25
Hydrophobic surface: 499.589	Hydrophilic surface: 104.75

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:

MMs02497955
NCID-ZINC05807612