MMsINC Database Search


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MMsINC code: MMs02865711

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C)c1cc(ccc1O)C(NC)Cc1ccccc1

InChI:

InChI=1/C16H19NO2/c1-17-14(10-12-6-4-3-5-7-12)13-8-9-15(18)16(11-13)19-2/h3-9,11,14,17-18H,10H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2795 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -2.64318	SlogP: 2.99947	Reactive groups: 0

Topological Properties
Globularity: 0.133099	Sterimol/B1: 2.05355	Sterimol/B2: 3.19336	Sterimol/B3: 5.64612
Sterimol/B4: 5.9725	Sterimol/L: 14.6057

Surface and Volume Properties
Accessible surface: 517.641	Positive charged surface: 371.241	Negative charged surface: 146.4	Volume: 267.75
Hydrophobic surface: 451.275	Hydrophilic surface: 66.366

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02865712
PUBCHEM-ZINC02048242