MMsINC Database Search


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MMsINC code: MMs01855289

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

o1cccc1C(=O)N1CCN(CC1)c1ncnc2c1[nH]c1cc(ccc12)C

InChI:

InChI=1/C20H19N5O2/c1-13-4-5-14-15(11-13)23-18-17(14)21-12-22-19(18)24-6-8-25(9-7-24)20(26)16-3-2-10-27-16/h2-5,10-12,23H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.472 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -4.8406	SlogP: 2.97492	Reactive groups: 0

Topological Properties
Globularity: 0.0444119	Sterimol/B1: 2.88744	Sterimol/B2: 3.34113	Sterimol/B3: 3.60868
Sterimol/B4: 8.8486	Sterimol/L: 16.9222

Surface and Volume Properties
Accessible surface: 607.468	Positive charged surface: 392.851	Negative charged surface: 209.036	Volume: 337.5
Hydrophobic surface: 483.82	Hydrophilic surface: 123.648

Pharmacophoric Properties
Hydrogen bond donors: 1	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.