MMsINC Database Search


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MMsINC code: MMs02237950

Type: Ionized
Formula: C₁₆H₂₄NO+

SMILES:

OC1Cc2c(CC1[NH2+]C1CCCCC1)cccc2

InChI:

InChI=1/C16H23NO/c18-16-11-13-7-5-4-6-12(13)10-15(16)17-14-8-2-1-3-9-14/h4-7,14-18H,1-3,8-11H2/p+1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9115 kcal/mol

Physical Properties
Molecular Weight: 246.374 g/mol	logS: -2.61493	SlogP: 1.41074	Reactive groups: 0

Topological Properties
Globularity: 0.0556483	Sterimol/B1: 2.43599	Sterimol/B2: 3.07118	Sterimol/B3: 3.35652
Sterimol/B4: 7.12003	Sterimol/L: 14.9965

Surface and Volume Properties
Accessible surface: 496.264	Positive charged surface: 368.062	Negative charged surface: 128.202	Volume: 267.25
Hydrophobic surface: 443.591	Hydrophilic surface: 52.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02237949
NCID-ZINC01580321