MMsINC Database Search


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MMsINC code: MMs00846242

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

Oc1ccccc1CNc1cc2ncn(c2cc1)C(C)(C)C

InChI:

InChI=1/C18H21N3O/c1-18(2,3)21-12-20-15-10-14(8-9-16(15)21)19-11-13-6-4-5-7-17(13)22/h4-10,12,19,22H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1245 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.88263	SlogP: 4.6869	Reactive groups: 0

Topological Properties
Globularity: 0.0633018	Sterimol/B1: 3.6458	Sterimol/B2: 3.91777	Sterimol/B3: 3.99737
Sterimol/B4: 4.15063	Sterimol/L: 17.7452

Surface and Volume Properties
Accessible surface: 556.468	Positive charged surface: 352.575	Negative charged surface: 203.893	Volume: 301.875
Hydrophobic surface: 414.569	Hydrophilic surface: 141.899

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