MMsINC Database Search


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MMsINC code: MMs00060030

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H24N2O/c1-16-8-9-19(14-17(16)2)20(23)22-12-10-21(11-13-22)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9419 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -4.1631	SlogP: 2.11074	Reactive groups: 0

Topological Properties
Globularity: 0.0988745	Sterimol/B1: 3.06253	Sterimol/B2: 3.38901	Sterimol/B3: 4.97182
Sterimol/B4: 7.17831	Sterimol/L: 16.4119

Surface and Volume Properties
Accessible surface: 595.872	Positive charged surface: 402.884	Negative charged surface: 192.988	Volume: 332.125
Hydrophobic surface: 543.624	Hydrophilic surface: 52.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00060029
ASINEX-ZINC00029947