MMsINC Database Search


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MMsINC code: MMs01188680

Type: Neutral
Formula: C₁₉H₂₇N₃O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1)C(C)C)CC(C)C

InChI:

InChI=1/C19H27N3O/c1-15(2)12-19(23)22(16(3)4)14-18-20-10-11-21(18)13-17-8-6-5-7-9-17/h5-11,15-16H,12-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.313 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -3.41696	SlogP: 4.2473	Reactive groups: 0

Topological Properties
Globularity: 0.130877	Sterimol/B1: 3.49878	Sterimol/B2: 4.51565	Sterimol/B3: 5.25485
Sterimol/B4: 5.97122	Sterimol/L: 16.6338

Surface and Volume Properties
Accessible surface: 575.24	Positive charged surface: 390.552	Negative charged surface: 184.687	Volume: 334
Hydrophobic surface: 458.116	Hydrophilic surface: 117.124

Pharmacophoric Properties
Hydrogen bond donors: 0	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.