MMsINC Database Search


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MMsINC code: MMs00413913

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(NCCCNc1nc2cc(C)c(cc2cc1C#N)C)c1ccncc1

InChI:

InChI=1/C21H21N5O/c1-14-10-17-12-18(13-22)20(26-19(17)11-15(14)2)24-6-3-7-25-21(27)16-4-8-23-9-5-16/h4-5,8-12H,3,6-7H2,1-2H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.66 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -4.26401	SlogP: 3.35032	Reactive groups: 0

Topological Properties
Globularity: 0.00541296	Sterimol/B1: 2.38136	Sterimol/B2: 2.51232	Sterimol/B3: 4.45611
Sterimol/B4: 7.33236	Sterimol/L: 21.0647

Surface and Volume Properties
Accessible surface: 675.654	Positive charged surface: 442.556	Negative charged surface: 227.787	Volume: 357.25
Hydrophobic surface: 508.411	Hydrophilic surface: 167.243

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.