MMsINC Database Search


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MMsINC code: MMs01837796

Type: Neutral
Formula: C₂₁H₂₅N₅O₄

SMILES:

O=C1N(CC(C)C)C(=O)N(c2nc3n(c12)CCN3c1ccc(cc1)C(OCC)=O)C

InChI:

InChI=1/C21H25N5O4/c1-5-30-19(28)14-6-8-15(9-7-14)24-10-11-25-16-17(22-20(24)25)23(4)21(29)26(18(16)27)12-13(2)3/h6-9,13H,5,10-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1085 kcal/mol

Physical Properties
Molecular Weight: 411.462 g/mol	logS: -4.62987	SlogP: 3.1459	Reactive groups: 0

Topological Properties
Globularity: 0.0189847	Sterimol/B1: 3.40608	Sterimol/B2: 3.47236	Sterimol/B3: 4.84353
Sterimol/B4: 5.21032	Sterimol/L: 22.2336

Surface and Volume Properties
Accessible surface: 694.436	Positive charged surface: 500.301	Negative charged surface: 194.135	Volume: 386.375
Hydrophobic surface: 505.68	Hydrophilic surface: 188.756

Pharmacophoric Properties
Hydrogen bond donors: 0	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.