MMsINC Database Search


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MMsINC code: MMs01703378

Type: Neutral
Formula: C₁₉H₂₁N₅O₂

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)Cc1nnnn1CCCC

InChI:

InChI=1/C19H21N5O2/c1-2-3-11-24-17(21-22-23-24)12-26-19(25)18-13-7-4-5-9-15(13)20-16-10-6-8-14(16)18/h4-5,7,9H,2-3,6,8,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0788 kcal/mol

Physical Properties
Molecular Weight: 351.41 g/mol	logS: -3.41725	SlogP: 3.39984	Reactive groups: 0

Topological Properties
Globularity: 0.0640949	Sterimol/B1: 2.82797	Sterimol/B2: 5.15344	Sterimol/B3: 5.73427
Sterimol/B4: 6.55437	Sterimol/L: 16.2388

Surface and Volume Properties
Accessible surface: 621.837	Positive charged surface: 363.995	Negative charged surface: 219.26	Volume: 337.125
Hydrophobic surface: 497.973	Hydrophilic surface: 123.864

Pharmacophoric Properties
Hydrogen bond donors: 0	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.