MMsINC Database Search


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MMsINC code: MMs01524016

Type: Neutral
Formula: C₂₀H₂₃N₅O₅

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ccc(cc1)C(OCCCC)=O)C

InChI:

InChI=1/C20H23N5O5/c1-4-5-10-30-19(28)13-6-8-14(9-7-13)22-15(26)11-25-12-21-17-16(25)18(27)24(3)20(29)23(17)2/h6-9,12H,4-5,10-11H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0881 kcal/mol

Physical Properties
Molecular Weight: 413.434 g/mol	logS: -4.11069	SlogP: 2.3869	Reactive groups: 0

Topological Properties
Globularity: 0.0528167	Sterimol/B1: 4.04791	Sterimol/B2: 4.19038	Sterimol/B3: 4.76849
Sterimol/B4: 6.30836	Sterimol/L: 22.3357

Surface and Volume Properties
Accessible surface: 710.816	Positive charged surface: 524.449	Negative charged surface: 186.367	Volume: 381.375
Hydrophobic surface: 532.452	Hydrophilic surface: 178.364

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.