MMsINC Database Search


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MMsINC code: MMs01162200

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O=C1N(C)C(=Nc2c1cccc2)C(N(C(=O)Nc1ccc(cc1)CC)C)C

InChI:

InChI=1/C21H24N4O2/c1-5-15-10-12-16(13-11-15)22-21(27)24(3)14(2)19-23-18-9-7-6-8-17(18)20(26)25(19)4/h6-14H,5H2,1-4H3,(H,22,27)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9144 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -5.13347	SlogP: 3.91697	Reactive groups: 0

Topological Properties
Globularity: 0.127906	Sterimol/B1: 2.44165	Sterimol/B2: 4.65561	Sterimol/B3: 5.65399
Sterimol/B4: 6.52875	Sterimol/L: 17.7169

Surface and Volume Properties
Accessible surface: 643.81	Positive charged surface: 424.013	Negative charged surface: 219.797	Volume: 361.125
Hydrophobic surface: 528.073	Hydrophilic surface: 115.737

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.