MMsINC Database Search


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MMsINC code: MMs00333890

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C(=O)c1c2c(n(c1)CC(=O)N1c3c(CC1C)cccc3)cccc2)C

InChI:

InChI=1/C21H20N2O3/c1-14-11-15-7-3-5-9-18(15)23(14)20(24)13-22-12-17(21(25)26-2)16-8-4-6-10-19(16)22/h3-10,12,14H,11,13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8717 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.35204	SlogP: 3.67207	Reactive groups: 0

Topological Properties
Globularity: 0.152592	Sterimol/B1: 2.35612	Sterimol/B2: 4.24552	Sterimol/B3: 7.20632
Sterimol/B4: 7.25689	Sterimol/L: 15.986

Surface and Volume Properties
Accessible surface: 609.435	Positive charged surface: 382.8	Negative charged surface: 221.251	Volume: 336
Hydrophobic surface: 520.285	Hydrophilic surface: 89.15

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.