MMsINC Database Search


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MMsINC code: MMs01811269

Type: Neutral
Formula: C₂₁H₂₃N₂O₃P

SMILES:

P(OCc1ccccc1)(=O)(C(O)c1ccncc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H23N2O3P/c1-23(2)19-8-10-20(11-9-19)27(25,21(24)18-12-14-22-15-13-18)26-16-17-6-4-3-5-7-17/h3-15,21,24H,16H2,1-2H3/t21-,27+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.634 kcal/mol

Physical Properties
Molecular Weight: 382.4 g/mol	logS: -3.06394	SlogP: 3.2506	Reactive groups: 0

Topological Properties
Globularity: 0.194781	Sterimol/B1: 2.54205	Sterimol/B2: 3.81658	Sterimol/B3: 6.96805
Sterimol/B4: 7.01226	Sterimol/L: 15.928

Surface and Volume Properties
Accessible surface: 631.461	Positive charged surface: 419.549	Negative charged surface: 211.912	Volume: 373.25
Hydrophobic surface: 548.428	Hydrophilic surface: 83.033

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.