MMsINC Database Search


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MMsINC code: MMs01152831

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)NCc1cccnc1)c1nccnc1

InChI:

InChI=1/C21H21N5O2/c27-20(25-14-18-7-4-9-22-13-18)8-12-26(16-17-5-2-1-3-6-17)21(28)19-15-23-10-11-24-19/h1-7,9-11,13,15H,8,12,14,16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.545 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -1.39381	SlogP: 2.7533	Reactive groups: 0

Topological Properties
Globularity: 0.0610606	Sterimol/B1: 2.54531	Sterimol/B2: 3.0135	Sterimol/B3: 4.72613
Sterimol/B4: 8.44365	Sterimol/L: 18.7539

Surface and Volume Properties
Accessible surface: 647.784	Positive charged surface: 459.809	Negative charged surface: 187.975	Volume: 362.625
Hydrophobic surface: 536.347	Hydrophilic surface: 111.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.