MMsINC Database Search


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MMsINC code: MMs00403991

Type: Neutral
Formula: C₂₀H₂₇N₅O₃

SMILES:

O=C1N(C(C(=O)C)C)C(=O)N(c2nc3n(c12)C(C)=C(N3C1CCCCC1)C)C

InChI:

InChI=1/C20H27N5O3/c1-11-12(2)24-16-17(21-19(24)23(11)15-9-7-6-8-10-15)22(5)20(28)25(18(16)27)13(3)14(4)26/h13,15H,6-10H2,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5289 kcal/mol

Physical Properties
Molecular Weight: 385.468 g/mol	logS: -4.15502	SlogP: 3.2337	Reactive groups: 0

Topological Properties
Globularity: 0.0666117	Sterimol/B1: 2.30838	Sterimol/B2: 3.77636	Sterimol/B3: 3.91077
Sterimol/B4: 9.03164	Sterimol/L: 16.9262

Surface and Volume Properties
Accessible surface: 636.11	Positive charged surface: 452.542	Negative charged surface: 183.568	Volume: 369.75
Hydrophobic surface: 527.606	Hydrophilic surface: 108.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.