MMsINC Database Search


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MMsINC code: MMs00236888

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1cc(C)c(cc1)C)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C18H22N4O/c1-13-6-7-16(11-14(13)2)21-17(23)15-5-3-10-22(12-15)18-19-8-4-9-20-18/h4,6-9,11,15H,3,5,10,12H2,1-2H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.442 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -4.07002	SlogP: 2.94854	Reactive groups: 0

Topological Properties
Globularity: 0.0232162	Sterimol/B1: 2.55836	Sterimol/B2: 3.35787	Sterimol/B3: 5.11909
Sterimol/B4: 5.45408	Sterimol/L: 17.2049

Surface and Volume Properties
Accessible surface: 586.351	Positive charged surface: 425.039	Negative charged surface: 161.312	Volume: 311.125
Hydrophobic surface: 523.649	Hydrophilic surface: 62.702

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.