MMsINC Database Search


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MMsINC code: MMs02695213

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

[nH]1c2c(cccc2)c(C(Nc2nc(cc(n2)C)C)c2ccncc2)c1C

InChI:

InChI=1/C21H21N5/c1-13-12-14(2)24-21(23-13)26-20(16-8-10-22-11-9-16)19-15(3)25-18-7-5-4-6-17(18)19/h4-12,20,25H,1-3H3,(H,23,24,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2962 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -4.19367	SlogP: 4.57516	Reactive groups: 0

Topological Properties
Globularity: 0.258221	Sterimol/B1: 3.91343	Sterimol/B2: 3.93862	Sterimol/B3: 6.62651
Sterimol/B4: 7.26609	Sterimol/L: 14.3011

Surface and Volume Properties
Accessible surface: 611.207	Positive charged surface: 406.518	Negative charged surface: 201.106	Volume: 346.875
Hydrophobic surface: 541.185	Hydrophilic surface: 70.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.