MMsINC Database Search


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MMsINC code: MMs00005057

Type: Neutral
Formula: C₁₇H₂₁N₃

SMILES:

N(C)(C)c1ccc(cc1)C(=N)c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.474 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -3.51327	SlogP: 3.23477	Reactive groups: 0

Topological Properties
Globularity: 0.0335844	Sterimol/B1: 2.2892	Sterimol/B2: 2.53368	Sterimol/B3: 3.7307
Sterimol/B4: 7.32782	Sterimol/L: 16.681

Surface and Volume Properties
Accessible surface: 537.726	Positive charged surface: 414.137	Negative charged surface: 123.588	Volume: 287.75
Hydrophobic surface: 491.231	Hydrophilic surface: 46.495

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