MMsINC Database Search


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MMsINC code: MMs01626191

Type: Neutral
Formula: C₂₃H₃₅N₅P+

SMILES:

P(=Nc1ccccc1)(N(CC)CC)(N(CC)CC)c1n2c([n+](C)c1C)C=CC=C2

InChI:

InChI=1/C23H35N5P/c1-7-26(8-2)29(27(9-3)10-4,24-21-16-12-11-13-17-21)23-20(5)25(6)22-18-14-15-19-28(22)23/h11-19H,7-10H2,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=220.787 kcal/mol

Physical Properties
Molecular Weight: 412.542 g/mol	logS: -3.07045	SlogP: 5.25462	Reactive groups: 0

Topological Properties
Globularity: 0.385072	Sterimol/B1: 3.0498	Sterimol/B2: 5.42377	Sterimol/B3: 5.97484
Sterimol/B4: 8.39203	Sterimol/L: 14.445

Surface and Volume Properties
Accessible surface: 637.148	Positive charged surface: 436.133	Negative charged surface: 201.015	Volume: 421.375
Hydrophobic surface: 519.813	Hydrophilic surface: 117.335

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.