MMsINC Database Search


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MMsINC code: MMs01807373

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O=C1N(CC(C)C)C(=O)N(c2nc3n(c12)CC(CN3c1cc(ccc1)C)C)C

InChI:

InChI=1/C21H27N5O2/c1-13(2)10-26-19(27)17-18(23(5)21(26)28)22-20-24(11-15(4)12-25(17)20)16-8-6-7-14(3)9-16/h6-9,13,15H,10-12H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5922 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -4.79839	SlogP: 3.91372	Reactive groups: 0

Topological Properties
Globularity: 0.0374071	Sterimol/B1: 3.473	Sterimol/B2: 3.52044	Sterimol/B3: 4.61907
Sterimol/B4: 7.04991	Sterimol/L: 18.1305

Surface and Volume Properties
Accessible surface: 639.628	Positive charged surface: 457.085	Negative charged surface: 182.543	Volume: 375.5
Hydrophobic surface: 508.248	Hydrophilic surface: 131.38

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.