MMsINC Database Search


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MMsINC code: MMs02290789

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O=C1N2C(c3[nH]c4c(c3C1)cccc4)C(c1c2cccc1)CC(OC)=O

InChI:

InChI=1/C21H18N2O3/c1-26-19(25)11-15-13-7-3-5-9-17(13)23-18(24)10-14-12-6-2-4-8-16(12)22-20(14)21(15)23/h2-9,15,21-22H,10-11H2,1H3/t15-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.374 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -4.22409	SlogP: 3.55407	Reactive groups: 1

Topological Properties
Globularity: 0.0797986	Sterimol/B1: 2.21565	Sterimol/B2: 2.25588	Sterimol/B3: 4.75627
Sterimol/B4: 9.73547	Sterimol/L: 14.8923

Surface and Volume Properties
Accessible surface: 562.614	Positive charged surface: 358.477	Negative charged surface: 199.078	Volume: 322.75
Hydrophobic surface: 482.125	Hydrophilic surface: 80.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.