MMsINC Database Search


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MMsINC code: MMs02173596

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)Nc1cc(ccc1)-c1nc(ncc1)C

InChI:

InChI=1/C21H21N5O2/c1-15-22-8-7-19(24-15)16-3-2-4-18(13-16)25-21(27)17-5-6-20(23-14-17)26-9-11-28-12-10-26/h2-8,13-14H,9-12H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.902 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -3.91721	SlogP: 2.93592	Reactive groups: 0

Topological Properties
Globularity: 0.0263791	Sterimol/B1: 2.0552	Sterimol/B2: 2.79029	Sterimol/B3: 3.85674
Sterimol/B4: 9.59565	Sterimol/L: 19.8409

Surface and Volume Properties
Accessible surface: 655.18	Positive charged surface: 469.119	Negative charged surface: 181.14	Volume: 356.25
Hydrophobic surface: 550.039	Hydrophilic surface: 105.141

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.