MMsINC Database Search


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MMsINC code: MMs03214391

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C1N2C(Cc3c1cncc3C=C)c1[nH]c3c(c1CC2)cccc3

InChI:

InChI=1/C20H17N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,10-11,18,22H,1,7-9H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8097 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -3.52858	SlogP: 3.59704	Reactive groups: 0

Topological Properties
Globularity: 0.05423	Sterimol/B1: 2.54356	Sterimol/B2: 2.74627	Sterimol/B3: 3.815
Sterimol/B4: 8.22421	Sterimol/L: 14.9419

Surface and Volume Properties
Accessible surface: 530.691	Positive charged surface: 341.66	Negative charged surface: 183.163	Volume: 304.125
Hydrophobic surface: 427.411	Hydrophilic surface: 103.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.