MMsINC Database Search


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MMsINC code: MMs02218154

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(NC1CCCCC1C)c1ccccc1

InChI:

InChI=1/C14H19NO/c1-11-7-5-6-10-13(11)15-14(16)12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H,15,16)/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1318 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -3.20392	SlogP: 2.9951	Reactive groups: 0

Topological Properties
Globularity: 0.0848343	Sterimol/B1: 2.37298	Sterimol/B2: 2.52804	Sterimol/B3: 4.10004
Sterimol/B4: 6.11996	Sterimol/L: 14.2951

Surface and Volume Properties
Accessible surface: 454.454	Positive charged surface: 300.017	Negative charged surface: 154.437	Volume: 232.375
Hydrophobic surface: 403.027	Hydrophilic surface: 51.427

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

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Ions/Tautomers related molecules: no related molecules available.