MMsINC Database Search


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MMsINC code: MMs02887215

Type: Neutral
Formula: C₂₁H₂₃N₂O₃P

SMILES:

P(OCc1ccccc1)(=O)(C(O)c1ncccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H23N2O3P/c1-23(2)18-11-13-19(14-12-18)27(25,21(24)20-10-6-7-15-22-20)26-16-17-8-4-3-5-9-17/h3-15,21,24H,16H2,1-2H3/t21-,27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.211 kcal/mol

Physical Properties
Molecular Weight: 382.4 g/mol	logS: -3.21686	SlogP: 3.2506	Reactive groups: 0

Topological Properties
Globularity: 0.116849	Sterimol/B1: 2.34426	Sterimol/B2: 2.80421	Sterimol/B3: 4.87443
Sterimol/B4: 10.4776	Sterimol/L: 16.1047

Surface and Volume Properties
Accessible surface: 652.997	Positive charged surface: 435.151	Negative charged surface: 217.847	Volume: 370.875
Hydrophobic surface: 595.292	Hydrophilic surface: 57.705

Pharmacophoric Properties
Hydrogen bond donors: 1	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.