MMsINC Database Search


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MMsINC code: MMs02730339

Type: Neutral
Formula: C₂₁H₂₉N₅O₂

SMILES:

O(C)c1ccccc1NC(=O)N1CCN(CC1)c1nc(nc(C)c1C(C)C)C

InChI:

InChI=1/C21H29N5O2/c1-14(2)19-15(3)22-16(4)23-20(19)25-10-12-26(13-11-25)21(27)24-17-8-6-7-9-18(17)28-5/h6-9,14H,10-13H2,1-5H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.337 kcal/mol

Physical Properties
Molecular Weight: 383.496 g/mol	logS: -3.95388	SlogP: 3.57954	Reactive groups: 0

Topological Properties
Globularity: 0.103479	Sterimol/B1: 3.70786	Sterimol/B2: 4.65594	Sterimol/B3: 5.1599
Sterimol/B4: 5.6495	Sterimol/L: 18.4501

Surface and Volume Properties
Accessible surface: 669.774	Positive charged surface: 497.143	Negative charged surface: 172.631	Volume: 383.375
Hydrophobic surface: 571.566	Hydrophilic surface: 98.208

Pharmacophoric Properties
Hydrogen bond donors: 1	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.