MMsINC Database Search


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MMsINC code: MMs02854754

Type: Ionized
Formula: C₂₁H₂₅N₂O+

SMILES:

O(CC[NH+]1CCCC1)c1ccc(cc1)-c1[nH]c2c(cccc2)c1C

InChI:

InChI=1/C21H24N2O/c1-16-19-6-2-3-7-20(19)22-21(16)17-8-10-18(11-9-17)24-15-14-23-12-4-5-13-23/h2-3,6-11,22H,4-5,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8199 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.70669	SlogP: 3.20082	Reactive groups: 0

Topological Properties
Globularity: 0.0322395	Sterimol/B1: 1.969	Sterimol/B2: 3.48128	Sterimol/B3: 3.48397
Sterimol/B4: 7.16368	Sterimol/L: 19.6526

Surface and Volume Properties
Accessible surface: 620.306	Positive charged surface: 436.242	Negative charged surface: 179.668	Volume: 337.75
Hydrophobic surface: 571.758	Hydrophilic surface: 48.548

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02854753
PUBCHEM-ZINC02019100