MMsINC Database Search


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MMsINC code: MMs03030383

Type: Neutral
Formula: C₁₈H₂₃N₃O₅

SMILES:

O=C1c2n(CC)c(C)c(c2C(=O)C(N2CC2)=C1C)COC(=O)NCCO

InChI:

InChI=1/C18H23N3O5/c1-4-21-11(3)12(9-26-18(25)19-5-8-22)13-15(21)16(23)10(2)14(17(13)24)20-6-7-20/h22H,4-9H2,1-3H3,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3402 kcal/mol

Physical Properties
Molecular Weight: 361.398 g/mol	logS: -1.92975	SlogP: 1.53632	Reactive groups: 1

Topological Properties
Globularity: 0.0750088	Sterimol/B1: 2.3106	Sterimol/B2: 3.43295	Sterimol/B3: 3.85456
Sterimol/B4: 10.5155	Sterimol/L: 16.0779

Surface and Volume Properties
Accessible surface: 633.196	Positive charged surface: 441.369	Negative charged surface: 191.827	Volume: 346.125
Hydrophobic surface: 435.837	Hydrophilic surface: 197.359

Pharmacophoric Properties
Hydrogen bond donors: 2	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.