MMsINC Database Search


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MMsINC code: MMs03957587

Type: Ionized
Formula: C₁₅H₂₀NO₂+

SMILES:

O(C)c1ccc2c(cccc2)c1C[NH2+]CC(O)C

InChI:

InChI=1/C15H19NO2/c1-11(17)9-16-10-14-13-6-4-3-5-12(13)7-8-15(14)18-2/h3-8,11,16-17H,9-10H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1435 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -3.15392	SlogP: 1.559	Reactive groups: 0

Topological Properties
Globularity: 0.0431377	Sterimol/B1: 3.04816	Sterimol/B2: 3.3624	Sterimol/B3: 3.8892
Sterimol/B4: 6.30129	Sterimol/L: 14.8138

Surface and Volume Properties
Accessible surface: 495.054	Positive charged surface: 358.907	Negative charged surface: 126.059	Volume: 259.75
Hydrophobic surface: 420.504	Hydrophilic surface: 74.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03957586
VITASM-ZINC04695078