MMsINC Database Search


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MMsINC code: MMs01734489

Type: Neutral
Formula: C₁₆H₂₁N₂O₂P

SMILES:

P(O)(=O)(CNCc1ccccc1)CNCc1ccccc1

InChI:

InChI=1/C16H21N2O2P/c19-21(20,13-17-11-15-7-3-1-4-8-15)14-18-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.26 kcal/mol

Physical Properties
Molecular Weight: 304.33 g/mol	logS: -1.49232	SlogP: 2.214	Reactive groups: 0

Topological Properties
Globularity: 0.0272317	Sterimol/B1: 2.80732	Sterimol/B2: 3.1943	Sterimol/B3: 3.57125
Sterimol/B4: 5.63772	Sterimol/L: 18.6068

Surface and Volume Properties
Accessible surface: 585.574	Positive charged surface: 358.722	Negative charged surface: 226.852	Volume: 302.75
Hydrophobic surface: 485.827	Hydrophilic surface: 99.747

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

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

MMs01734490
IBS-ZINC00292757