MMsINC Database Search


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MMsINC code: MMs02154122

Type: Neutral
Formula: C₁₈H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCO)N(Cc1ccccc1)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4481 kcal/mol

Physical Properties
Molecular Weight: 357.414 g/mol	logS: -3.11005	SlogP: 2.0765	Reactive groups: 0

Topological Properties
Globularity: 0.10937	Sterimol/B1: 2.23754	Sterimol/B2: 4.36019	Sterimol/B3: 5.92571
Sterimol/B4: 7.05194	Sterimol/L: 16.8011

Surface and Volume Properties
Accessible surface: 603.279	Positive charged surface: 438.489	Negative charged surface: 164.789	Volume: 342.5
Hydrophobic surface: 445.354	Hydrophilic surface: 157.925

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.