MMsINC Database Search


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MMsINC code: MMs00321849

Type: Neutral
Formula: C₂₁H₂₅N₅O₂

SMILES:

O=C1N(CC(C)=C)C(=O)N(c2nc3n(c12)CC(CN3c1ccccc1C)C)C

InChI:

InChI=1/C21H25N5O2/c1-13(2)10-26-19(27)17-18(23(5)21(26)28)22-20-24(11-14(3)12-25(17)20)16-9-7-6-8-15(16)4/h6-9,14H,1,10-12H2,2-5H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.77 kcal/mol

Physical Properties
Molecular Weight: 379.464 g/mol	logS: -4.26737	SlogP: 3.83382	Reactive groups: 0

Topological Properties
Globularity: 0.107661	Sterimol/B1: 2.28407	Sterimol/B2: 4.659	Sterimol/B3: 6.22466
Sterimol/B4: 7.26375	Sterimol/L: 16.0299

Surface and Volume Properties
Accessible surface: 637.366	Positive charged surface: 440.762	Negative charged surface: 196.604	Volume: 371.625
Hydrophobic surface: 509.496	Hydrophilic surface: 127.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.