MMsINC Database Search


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MMsINC code: MMs03243719

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

OC(C(c1ccc(N)cc1)c1ccc(N)cc1)c1ccc(N)cc1C

InChI:

InChI=1/C21H23N3O/c1-13-12-18(24)10-11-19(13)21(25)20(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-12,20-21,25H,22-24H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.92 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.26429	SlogP: 3.70262	Reactive groups: 0

Topological Properties
Globularity: 0.141391	Sterimol/B1: 2.40581	Sterimol/B2: 3.26362	Sterimol/B3: 4.39394
Sterimol/B4: 10.2139	Sterimol/L: 15.8154

Surface and Volume Properties
Accessible surface: 574.779	Positive charged surface: 381.565	Negative charged surface: 193.214	Volume: 335
Hydrophobic surface: 370.593	Hydrophilic surface: 204.186

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 1	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.