MMsINC Database Search


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MMsINC code: MMs01798103

Type: Neutral
Formula: C₁₈H₂₃N₅O₄

SMILES:

O(C)c1cc(ccc1)Cn1c2c(nc1NCC(O)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H23N5O4/c1-11(24)9-19-17-20-15-14(16(25)22(3)18(26)21(15)2)23(17)10-12-6-5-7-13(8-12)27-4/h5-8,11,24H,9-10H2,1-4H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9257 kcal/mol

Physical Properties
Molecular Weight: 373.413 g/mol	logS: -3.02948	SlogP: 1.6409	Reactive groups: 0

Topological Properties
Globularity: 0.11729	Sterimol/B1: 2.33992	Sterimol/B2: 3.79689	Sterimol/B3: 4.09938
Sterimol/B4: 10.6828	Sterimol/L: 14.5495

Surface and Volume Properties
Accessible surface: 629.311	Positive charged surface: 493.853	Negative charged surface: 135.458	Volume: 349.5
Hydrophobic surface: 464.735	Hydrophilic surface: 164.576

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.