MMsINC Database Search


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MMsINC code: MMs00400634

Type: Ionized
Formula: C₁₈H₂₃N₂O₂+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+](CCO)C

InChI:

InChI=1/C18H22N2O2/c1-19(10-11-21)12-14(22)13-20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-9,14,21-22H,10-13H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6761 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -2.88389	SlogP: 0.9288	Reactive groups: 0

Topological Properties
Globularity: 0.123266	Sterimol/B1: 2.67412	Sterimol/B2: 5.16255	Sterimol/B3: 5.22574
Sterimol/B4: 6.74608	Sterimol/L: 14.2722

Surface and Volume Properties
Accessible surface: 559.579	Positive charged surface: 389.461	Negative charged surface: 160.101	Volume: 308.5
Hydrophobic surface: 464.591	Hydrophilic surface: 94.988

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00400633
ASINEX-ZINC04904817