MMsINC Database Search


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MMsINC code: MMs03494427

Type: Neutral
Formula: C₁₉H₂₁N₅O₂

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ncccc1N

InChI:

InChI=1/C19H21N5O2/c1-26-14-4-5-16-13(11-14)12-17(22-16)19(25)24-9-7-23(8-10-24)18-15(20)3-2-6-21-18/h2-6,11-12,22H,7-10,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.217 kcal/mol

Physical Properties
Molecular Weight: 351.41 g/mol	logS: -2.56281	SlogP: 2.1161	Reactive groups: 0

Topological Properties
Globularity: 0.0708257	Sterimol/B1: 2.40841	Sterimol/B2: 4.26596	Sterimol/B3: 4.35362
Sterimol/B4: 6.89035	Sterimol/L: 18.7102

Surface and Volume Properties
Accessible surface: 613.092	Positive charged surface: 441.465	Negative charged surface: 166.584	Volume: 334
Hydrophobic surface: 487.72	Hydrophilic surface: 125.372

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.