MMsINC Database Search


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MMsINC code: MMs02302447

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

OCC[NH2+]C(Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H21NO/c1-14-7-9-16(10-8-14)17(18-11-12-19)13-15-5-3-2-4-6-15/h2-10,17-19H,11-13H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1243 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.20174	SlogP: 1.92999	Reactive groups: 0

Topological Properties
Globularity: 0.130271	Sterimol/B1: 3.23476	Sterimol/B2: 3.6189	Sterimol/B3: 3.90032
Sterimol/B4: 6.30562	Sterimol/L: 15.3369

Surface and Volume Properties
Accessible surface: 530.555	Positive charged surface: 366.619	Negative charged surface: 163.937	Volume: 281.75
Hydrophobic surface: 480.371	Hydrophilic surface: 50.184

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

search links for this molecule:

Parent related molecule:

MMs02302446
NCID-ZINC01666276