MMsINC Database Search


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MMsINC code: MMs00845988

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(NC(C(C)C)C(=O)Nc1ccncc1)C1CCCCC1

InChI:

InChI=1/C17H25N3O2/c1-12(2)15(17(22)19-14-8-10-18-11-9-14)20-16(21)13-6-4-3-5-7-13/h8-13,15H,3-7H2,1-2H3,(H,20,21)(H,18,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7987 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -3.08667	SlogP: 2.7412	Reactive groups: 0

Topological Properties
Globularity: 0.0965219	Sterimol/B1: 2.22408	Sterimol/B2: 3.70322	Sterimol/B3: 4.44553
Sterimol/B4: 7.15744	Sterimol/L: 16.9645

Surface and Volume Properties
Accessible surface: 552.338	Positive charged surface: 409.508	Negative charged surface: 142.83	Volume: 308.5
Hydrophobic surface: 441.851	Hydrophilic surface: 110.487

Pharmacophoric Properties
Hydrogen bond donors: 2	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.