MMsINC Database Search


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MMsINC code: MMs00105112

Type: Ionized
Formula: C₂₁H₂₂N₃O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1cc2c(cc1)cccc2)c1cccnc1

InChI:

InChI=1/C21H21N3O/c25-21(20-6-3-9-22-15-20)24-12-10-23(11-13-24)16-17-7-8-18-4-1-2-5-19(18)14-17/h1-9,14-15H,10-13,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8081 kcal/mol

Physical Properties
Molecular Weight: 332.427 g/mol	logS: -3.835	SlogP: 2.0421	Reactive groups: 0

Topological Properties
Globularity: 0.0886116	Sterimol/B1: 3.15189	Sterimol/B2: 3.38481	Sterimol/B3: 4.96964
Sterimol/B4: 6.48456	Sterimol/L: 17.5501

Surface and Volume Properties
Accessible surface: 606.976	Positive charged surface: 407.158	Negative charged surface: 188.68	Volume: 339.875
Hydrophobic surface: 534.688	Hydrophilic surface: 72.288

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00105111
ASINEX-ZINC00273104