MMsINC Database Search


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MMsINC code: MMs00990314

Type: Neutral
Formula: C₁₈H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccc(cc1)C)NCC(O)C)C

InChI:

InChI=1/C18H23N5O3/c1-11-5-7-13(8-6-11)10-23-14-15(20-17(23)19-9-12(2)24)21(3)18(26)22(4)16(14)25/h5-8,12,24H,9-10H2,1-4H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5918 kcal/mol

Physical Properties
Molecular Weight: 357.414 g/mol	logS: -3.45302	SlogP: 1.94072	Reactive groups: 0

Topological Properties
Globularity: 0.129274	Sterimol/B1: 2.36592	Sterimol/B2: 2.61453	Sterimol/B3: 5.48987
Sterimol/B4: 11.6976	Sterimol/L: 15.2567

Surface and Volume Properties
Accessible surface: 621.164	Positive charged surface: 456.009	Negative charged surface: 165.156	Volume: 341.75
Hydrophobic surface: 460.173	Hydrophilic surface: 160.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.