MMsINC Database Search


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MMsINC code: MMs00874576

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O(CC)c1ccc(cc1)C1n2c(nc3c2cccc3)-c2c(N1CC)cccc2

InChI:

InChI=1/C24H23N3O/c1-3-26-21-11-7-5-9-19(21)23-25-20-10-6-8-12-22(20)27(23)24(26)17-13-15-18(16-14-17)28-4-2/h5-16,24H,3-4H2,1-2H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.57 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.81393	SlogP: 5.5843	Reactive groups: 0

Topological Properties
Globularity: 0.0945466	Sterimol/B1: 2.26664	Sterimol/B2: 2.42918	Sterimol/B3: 5.75527
Sterimol/B4: 10.1952	Sterimol/L: 16.9469

Surface and Volume Properties
Accessible surface: 625.908	Positive charged surface: 398.291	Negative charged surface: 227.617	Volume: 367.625
Hydrophobic surface: 549.307	Hydrophilic surface: 76.601

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.