MMsINC Database Search


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MMsINC code: MMs02222602

Type: Ionized
Formula: C₁₅H₂₁NO

SMILES:

[O-]C1C2CC(CC1([NH2+]C)c1ccccc1)CC2

InChI:

InChI=1/C15H20NO/c1-16-15(13-5-3-2-4-6-13)10-11-7-8-12(9-11)14(15)17/h2-6,11-12,14,16H,7-10H2,1H3/q-1/p+1/t11-,12+,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5983 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -2.54084	SlogP: 2.0057	Reactive groups: 0

Topological Properties
Globularity: 0.360184	Sterimol/B1: 2.41813	Sterimol/B2: 3.12698	Sterimol/B3: 4.62904
Sterimol/B4: 7.47966	Sterimol/L: 11.5603

Surface and Volume Properties
Accessible surface: 432.167	Positive charged surface: 315.115	Negative charged surface: 117.052	Volume: 248.5
Hydrophobic surface: 372.269	Hydrophilic surface: 59.898

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
Chiral centers: 4

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:

MMs02222601
NCID-ZINC01560108