MMsINC Database Search


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MMsINC code: MMs03483375

Type: Neutral
Formula: C₁₆H₂₁N₂O₂P

SMILES:

P(O)(=O)(C(NCc1ccccc1)c1ccccc1)CCN

InChI:

InChI=1/C16H21N2O2P/c17-11-12-21(19,20)16(15-9-5-2-6-10-15)18-13-14-7-3-1-4-8-14/h1-10,16,18H,11-13,17H2,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5777 kcal/mol

Physical Properties
Molecular Weight: 304.33 g/mol	logS: -1.88647	SlogP: 1.9958	Reactive groups: 0

Topological Properties
Globularity: 0.180106	Sterimol/B1: 3.24037	Sterimol/B2: 4.91708	Sterimol/B3: 5.53029
Sterimol/B4: 5.63791	Sterimol/L: 13.0526

Surface and Volume Properties
Accessible surface: 555.613	Positive charged surface: 335.058	Negative charged surface: 220.555	Volume: 299.125
Hydrophobic surface: 427.161	Hydrophilic surface: 128.452

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.