MMsINC Database Search


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MMsINC code: MMs03823013

Type: Neutral
Formula: C₂₁H₂₇N₅O₄

SMILES:

O=C1N(CC(=O)NCC(C)C)C(=O)N(c2ncn(c12)CCOC)Cc1ccccc1

InChI:

InChI=1/C21H27N5O4/c1-15(2)11-22-17(27)13-26-20(28)18-19(23-14-24(18)9-10-30-3)25(21(26)29)12-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.881 kcal/mol

Physical Properties
Molecular Weight: 413.478 g/mol	logS: -3.50219	SlogP: 2.4169	Reactive groups: 0

Topological Properties
Globularity: 0.0969391	Sterimol/B1: 3.42564	Sterimol/B2: 4.70281	Sterimol/B3: 7.35565
Sterimol/B4: 7.51299	Sterimol/L: 17.4272

Surface and Volume Properties
Accessible surface: 723.56	Positive charged surface: 531.34	Negative charged surface: 192.22	Volume: 398
Hydrophobic surface: 562.565	Hydrophilic surface: 160.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.