MMsINC Database Search


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MMsINC code: MMs01024996

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NC(C)C)C(=C1)C

InChI:

InChI=1/C18H22N4O2/c1-5-14(18(24)19-11(2)3)22-15-9-7-6-8-13(15)17-20-16(23)10-12(4)21(17)22/h6-11,14H,5H2,1-4H3,(H,19,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.683 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.94187	SlogP: 2.2174	Reactive groups: 0

Topological Properties
Globularity: 0.1817	Sterimol/B1: 2.55418	Sterimol/B2: 4.26336	Sterimol/B3: 6.10834
Sterimol/B4: 7.6659	Sterimol/L: 14.6655

Surface and Volume Properties
Accessible surface: 560.201	Positive charged surface: 336.772	Negative charged surface: 223.429	Volume: 317.375
Hydrophobic surface: 396.142	Hydrophilic surface: 164.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.