MMsINC Database Search


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MMsINC code: MMs00407982

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC(=O)Nc1ccc(cc1C)C)C

InChI:

InChI=1/C18H21N5O3/c1-11-5-6-13(12(2)9-11)20-14(24)7-8-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-6,9-10H,7-8H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0468 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -3.20107	SlogP: 2.43694	Reactive groups: 0

Topological Properties
Globularity: 0.0538564	Sterimol/B1: 2.82796	Sterimol/B2: 4.89232	Sterimol/B3: 5.19886
Sterimol/B4: 5.26045	Sterimol/L: 18.88

Surface and Volume Properties
Accessible surface: 628.721	Positive charged surface: 452.145	Negative charged surface: 176.576	Volume: 334.75
Hydrophobic surface: 505.911	Hydrophilic surface: 122.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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.