MMsINC Database Search


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MMsINC code: MMs00708837

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C24H21N3O2/c1-16(17-8-4-3-5-9-17)25-23(28)19-14-12-18(13-15-19)22-20-10-6-7-11-21(20)24(29)27(2)26-22/h3-16H,1-2H3,(H,25,28)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.926 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.0946	SlogP: 4.1111	Reactive groups: 0

Topological Properties
Globularity: 0.030499	Sterimol/B1: 2.42103	Sterimol/B2: 2.45966	Sterimol/B3: 4.03354
Sterimol/B4: 8.17741	Sterimol/L: 18.5865

Surface and Volume Properties
Accessible surface: 662.725	Positive charged surface: 394.804	Negative charged surface: 267.92	Volume: 374.375
Hydrophobic surface: 562.375	Hydrophilic surface: 100.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.